3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid

C18H16N2O3 — CID 23474692

IUPAC3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid
SMILESCc1[nH]c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2c1C
InChIInChI=1S/C18H16N2O3/c1-10-11(2)19-16-7-6-12(9-15(10)16)17(21)20-14-5-3-4-13(8-14)18(22)23/h3-9,19H,1-2H3,(H,20,21)(H,22,23)
InChIKeyUYVHVGORWVVENE-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.74
Rot. Bonds3

About 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid

3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid (PubChem CID 23474692) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid
PubChem CID23474692
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid
SMILESCc1[nH]c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2c1C
InChIInChI=1S/C18H16N2O3/c1-10-11(2)19-16-7-6-12(9-15(10)16)17(21)20-14-5-3-4-13(8-14)18(22)23/h3-9,19H,1-2H3,(H,20,21)(H,22,23)
InChIKeyUYVHVGORWVVENE-UHFFFAOYSA-N
XLogP3.74
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylcarbamoyl)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 30378480
N-(3-fluorophenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 26579048
N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 87040999
4-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-phenylbenzamide
CID 129206265
N-(2-iodophenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 26581665
propan-2-yl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoate
CID 18288127
4-[(2,3-dimethyl-1H-indol-5-yl)oxy]-N-(3-fluorophenyl)benzamide
CID 129206342
3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 118096519
2,3-dimethyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1H-indole-5-carboxamide
CID 46434037
N-(6-bromo-2-pyridinyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 43520459
N-(2-benzylphenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 4785719
N',N',2,3-tetramethyl-1H-indole-5-carbohydrazide
CID 78911937

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid (CID 23474692) is 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid is Cc1[nH]c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2c1C.
What is the InChIKey of 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid?
The InChIKey is UYVHVGORWVVENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-10-11(2)19-16-7-6-12(9-15(10)16)17(21)20-14-5-3-4-13(8-14)18(22)23/h3-9,19H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid?
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid has a molecular weight of 308.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 23474692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).