2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

C26H23N3O4 — CID 45482486

IUPAC2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)O)cc2c1
InChIInChI=1S/C26H23N3O4/c1-16-11-12-20-18(13-16)15-22(27-20)25(31)28-21-10-6-5-9-19(21)24(30)29-23(26(32)33)14-17-7-3-2-4-8-17/h2-13,15,23,27H,14H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyOSPBWOIMBJZTFK-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.15
Rot. Bonds7

About 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 45482486) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID45482486
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)O)cc2c1
InChIInChI=1S/C26H23N3O4/c1-16-11-12-20-18(13-16)15-22(27-20)25(31)28-21-10-6-5-9-19(21)24(30)29-23(26(32)33)14-17-7-3-2-4-8-17/h2-13,15,23,27H,14H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyOSPBWOIMBJZTFK-UHFFFAOYSA-N
XLogP4.15
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

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
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1H-indole-2-carboxamide
CID 57291957
N-[2-(1-phenylpropan-2-ylcarbamoyl)phenyl]-1H-indole-2-carboxamide
CID 44592009
(2R)-2-[(2-benzamidobenzoyl)amino]-3-phenylpropanoic acid
CID 1366278
3-phenyl-2-[[2-(1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carbonylamino)benzoyl]amino]propanoic acid
CID 11362067
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11431698
3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 11827463
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid
CID 11305968
5-methyl-N-phenyl-1H-indole-2-carboxamide
CID 3254922
5-methyl-N-[(2S)-4-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 7322431
2-benzamido-N-[(2S)-1-(3-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 1340046

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid (CID 45482486) is 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid is Cc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)O)cc2c1.
What is the InChIKey of 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is OSPBWOIMBJZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-11-12-20-18(13-16)15-22(27-20)25(31)28-21-10-6-5-9-19(21)24(30)29-23(26(32)33)14-17-7-3-2-4-8-17/h2-13,15,23,27H,14H2,1H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 441.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45482486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).