3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid

C18H16N2O3 — CID 141176793

IUPAC3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(C(=O)NCc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-11-6-8-12(9-7-11)17(21)19-10-14-13-4-2-3-5-15(13)20-16(14)18(22)23/h2-9,20H,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyUATBMUJUAWSDTO-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.10
Rot. Bonds4

About 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid

3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid (PubChem CID 141176793) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
PubChem CID141176793
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(C(=O)NCc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-11-6-8-12(9-7-11)17(21)19-10-14-13-4-2-3-5-15(13)20-16(14)18(22)23/h2-9,20H,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyUATBMUJUAWSDTO-UHFFFAOYSA-N
XLogP3.10
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.10
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

5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214080
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754
N-[(3,5-difluorophenyl)methyl]-3-[(4-methylbenzoyl)amino]-1H-indole-2-carboxamide
CID 46391848
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-methyl-N-[(3-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 113204204
3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
CID 53207385

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid (CID 141176793) is 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid is Cc1ccc(C(=O)NCc2c(C(=O)O)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is UATBMUJUAWSDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-6-8-12(9-7-11)17(21)19-10-14-13-4-2-3-5-15(13)20-16(14)18(22)23/h2-9,20H,10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid?
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141176793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).