2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid

C18H14N4O4 — CID 15251690

IUPAC2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid
SMILESN#Cc1ccc(NC(Cc2c[nH]c3ccccc23)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O4/c19-9-11-5-6-15(17(7-11)22(25)26)21-16(18(23)24)8-12-10-20-14-4-2-1-3-13(12)14/h1-7,10,16,20-21H,8H2,(H,23,24)
InChIKeyKHZQWQRNITXCDP-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.06
Rot. Bonds6

About 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid

2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 15251690) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID15251690
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid
SMILESN#Cc1ccc(NC(Cc2c[nH]c3ccccc23)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O4/c19-9-11-5-6-15(17(7-11)22(25)26)21-16(18(23)24)8-12-10-20-14-4-2-1-3-13(12)14/h1-7,10,16,20-21H,8H2,(H,23,24)
InChIKeyKHZQWQRNITXCDP-UHFFFAOYSA-N
XLogP3.06
TPSA132.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.06
H-Bond Donors ≤ 53
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'}

Analyze 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride
CID 75063403
(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
CID 14009153
(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 7062840
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 102373747
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile
CID 95981821
3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid
CID 84549618
(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid
CID 10506125
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid (CID 15251690) is 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid is N#Cc1ccc(NC(Cc2c[nH]c3ccccc23)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KHZQWQRNITXCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c19-9-11-5-6-15(17(7-11)22(25)26)21-16(18(23)24)8-12-10-20-14-4-2-1-3-13(12)14/h1-7,10,16,20-21H,8H2,(H,23,24).
What are the key properties of 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid?
2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 350.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 15251690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).