5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid

C19H18N2O4 — CID 164628172

IUPAC5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCCc1ccccc1
InChIInChI=1S/C19H18N2O4/c22-19(23)18-13-15-12-16(21(24)25)9-10-17(15)20(18)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2,(H,22,23)
InChIKeyZXOLYBWEKRAABC-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.27
Rot. Bonds7

About 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid

5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid (PubChem CID 164628172) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
PubChem CID164628172
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCCc1ccccc1
InChIInChI=1S/C19H18N2O4/c22-19(23)18-13-15-12-16(21(24)25)9-10-17(15)20(18)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2,(H,22,23)
InChIKeyZXOLYBWEKRAABC-UHFFFAOYSA-N
XLogP4.27
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic 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

5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391
5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
CID 22310932
5-nitro-2-(4-phenylbutyl)indazole
CID 66776382
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
1-ethyl-5-nitroindole-2-carboxylate
CID 22381020
2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
CID 174549983
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
2,6-dimethyl-4-(4-nitrophenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylic acid
CID 70384390
1-(3-chloropropyl)indole-2-carboxylic acid
CID 23510279
1-(3-fluoropropyl)indole-2-carboxylic acid
CID 81113982
2,4-dinitro-N-(4-phenylbutyl)benzamide
CID 5161239

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid?
The IUPAC name of 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid (CID 164628172) is 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid?
The canonical SMILES for 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid is O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCCc1ccccc1.
What is the InChIKey of 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid?
The InChIKey is ZXOLYBWEKRAABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-19(23)18-13-15-12-16(21(24)25)9-10-17(15)20(18)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2,(H,22,23).
What are the key properties of 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid?
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid is sourced from PubChem (CID 164628172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).