2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid

C21H21N3O4 — CID 44592485

IUPAC2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C21H21N3O4/c1-12(2)18(21(27)28)24-19(25)14-8-4-6-10-16(14)23-20(26)17-11-13-7-3-5-9-15(13)22-17/h3-12,18,22H,1-2H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyLWXQAQCBSRALPS-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.26
Rot. Bonds6

About 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid

2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid (PubChem CID 44592485) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid
PubChem CID44592485
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C21H21N3O4/c1-12(2)18(21(27)28)24-19(25)14-8-4-6-10-16(14)23-20(26)17-11-13-7-3-5-9-15(13)22-17/h3-12,18,22H,1-2H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyLWXQAQCBSRALPS-UHFFFAOYSA-N
XLogP3.26
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

N-[2-(1-phenylpropan-2-ylcarbamoyl)phenyl]-1H-indole-2-carboxamide
CID 44592009
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 44591981
ethyl 2-[[2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 101132825
2-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]-3-methylbutanoic acid
CID 3252927
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid
CID 11305968
2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 45482486
5-fluoro-2-(1H-indole-2-carbonylamino)benzoic acid
CID 43823307
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11431698
N-[2-(difluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 51145679
N-(2,3-difluorophenyl)-1H-indole-2-carboxamide
CID 61077035
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
N-[(1R)-1-cyanoethyl]-1H-indole-2-carboxamide
CID 95253875

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid (CID 44592485) is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is LWXQAQCBSRALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12(2)18(21(27)28)24-19(25)14-8-4-6-10-16(14)23-20(26)17-11-13-7-3-5-9-15(13)22-17/h3-12,18,22H,1-2H3,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid?
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 44592485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).