2-(5-nitroindol-1-yl)-4-phenylbutanoic acid

C18H16N2O4 — CID 174549983

IUPAC2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16N2O4/c21-18(22)17(8-6-13-4-2-1-3-5-13)19-11-10-14-12-15(20(23)24)7-9-16(14)19/h1-5,7,9-12,17H,6,8H2,(H,21,22)
InChIKeyVAVBTPJKLJGMIC-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.81
Rot. Bonds6

About 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid

2-(5-nitroindol-1-yl)-4-phenylbutanoic acid (PubChem CID 174549983) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
PubChem CID174549983
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16N2O4/c21-18(22)17(8-6-13-4-2-1-3-5-13)19-11-10-14-12-15(20(23)24)7-9-16(14)19/h1-5,7,9-12,17H,6,8H2,(H,21,22)
InChIKeyVAVBTPJKLJGMIC-UHFFFAOYSA-N
XLogP3.81
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-nitroindol-1-yl)propanoic acid
CID 60756249
1-(5-nitroindol-1-yl)ethanol
CID 141070113
ethane;5-nitro-1-propan-2-ylindole
CID 143287721
5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
2-(5-nitroindol-1-yl)propyl acetate
CID 174507560
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
5-nitroindol-1-amine
CID 10583430
1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone
CID 59103155
2-fluoro-2-(6-nitroindol-1-yl)acetic acid
CID 81297879
2-(6-nitroindol-1-yl)propanoic acid
CID 60765771
2-(5-nitro-2-phenylindol-1-yl)butanoic acid
CID 67285037

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid?
The IUPAC name of 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid (CID 174549983) is 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid?
The canonical SMILES for 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid is O=C(O)C(CCc1ccccc1)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid?
The InChIKey is VAVBTPJKLJGMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-18(22)17(8-6-13-4-2-1-3-5-13)19-11-10-14-12-15(20(23)24)7-9-16(14)19/h1-5,7,9-12,17H,6,8H2,(H,21,22).
What are the key properties of 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid?
2-(5-nitroindol-1-yl)-4-phenylbutanoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroindol-1-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 174549983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).