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

C25H20N4O6 — CID 11305968

IUPAC2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1[N+](=O)[O-])C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H20N4O6/c30-23(28-21(25(32)33)14-16-8-2-6-12-22(16)29(34)35)17-9-3-5-11-19(17)27-24(31)20-13-15-7-1-4-10-18(15)26-20/h1-13,21,26H,14H2,(H,27,31)(H,28,30)(H,32,33)
InChIKeyRXLITYGVMVCPCC-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.75
Rot. Bonds8

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

2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid (PubChem CID 11305968) has the molecular formula C25H20N4O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid
PubChem CID11305968
Molecular FormulaC25H20N4O6
Molecular Weight472.46 g/mol
Exact Mass472.14
IUPAC Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1[N+](=O)[O-])C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H20N4O6/c30-23(28-21(25(32)33)14-16-8-2-6-12-22(16)29(34)35)17-9-3-5-11-19(17)27-24(31)20-13-15-7-1-4-10-18(15)26-20/h1-13,21,26H,14H2,(H,27,31)(H,28,30)(H,32,33)
InChIKeyRXLITYGVMVCPCC-UHFFFAOYSA-N
XLogP3.75
TPSA154.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(5-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 45482486
N-[2-(1-phenylpropan-2-ylcarbamoyl)phenyl]-1H-indole-2-carboxamide
CID 44592009
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid
CID 44592485
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-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 4527842
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11431698
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
2-[[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 3939264
(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
methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate
CID 162668769

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid?
The IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid (CID 11305968) is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1[N+](=O)[O-])C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid?
The InChIKey is RXLITYGVMVCPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6/c30-23(28-21(25(32)33)14-16-8-2-6-12-22(16)29(34)35)17-9-3-5-11-19(17)27-24(31)20-13-15-7-1-4-10-18(15)26-20/h1-13,21,26H,14H2,(H,27,31)(H,28,30)(H,32,33).
What are the key properties of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid?
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid has a molecular weight of 472.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 11305968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).