2-(1H-Indole-3-carboxamido)benzoic acid

Catalog Number	ACM171817951
CAS Number	171817-95-1
Structure
Synonyms	Benzoic acid, 2-[(1H-indol-3-ylcarbonyl)amino]-
IUPAC Name	2-(1H-indole-3-carbonylamino)benzoic acid
Molecular Weight	280.28
Molecular Formula	C16H12N2O3
Canonical SMILES	C1=CC=C2C(=C1)C(=CN2)C(=O)NC3=CC=CC=C3C(=O)O
InChI	InChI=1S/C16H12N2O3/c19-15(12-9-17-13-7-3-1-5-10(12)13)18-14-8-4-2-6-11(14)16(20)21/h1-9,17H,(H,18,19)(H,20,21)
InChI Key	DRWUBVFXVNQIND-UHFFFAOYSA-N
Boiling Point	456.4±25.0 °C
Melting Point	248 °C
Purity	98%
Density	1.450±0.06 g/ml
Appearance	Solid
Complexity	412
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	280.08479225
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
Monoisotopic Mass	280.08479225
PhysicalState	Powder
Rotatable Bond Count	3
Topological Polar Surface Area	82.2 Ų

Custom Q&A

What is the chemical name of the compound with the CAS number 171817-95-1?

The chemical name of the compound is 2-(1H-Indole-3-carboxamido)benzoic acid.

What are the synonyms for 2-(1H-Indole-3-carboxamido)benzoic acid?

The synonyms are 2-[(1H-Indol-3-ylcarbonyl)amino]benzoic acid and Benzoic acid, 2-[(1H-indol-3-ylcarbonyl)amino]-.

What is the molecular formula of 2-(1H-Indole-3-carboxamido)benzoic acid?

The molecular formula is C16H12N2O3.

What is the molecular weight of 2-(1H-Indole-3-carboxamido)benzoic acid?

The molecular weight is 280.28 g/mol.

What is the melting point of 2-(1H-Indole-3-carboxamido)benzoic acid when dissolved in acetic acid?

The melting point is 248℃.

What is the predicted boiling point of 2-(1H-Indole-3-carboxamido)benzoic acid?

The predicted boiling point is 456.4±25.0 °C.

What is the predicted density of 2-(1H-Indole-3-carboxamido)benzoic acid?

The predicted density is 1.450±0.06 g/cm3.

What is the predicted pka value of 2-(1H-Indole-3-carboxamido)benzoic acid?

The predicted pka value is 3.49±0.36.

What functional groups are present in the structure of 2-(1H-Indole-3-carboxamido)benzoic acid?

The functional groups present are carboxamide, indole, and benzoic acid.

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