2-(5-nitro-2-phenylindol-1-yl)butanoic acid

C18H16N2O4 — CID 67285037

IUPAC2-(5-nitro-2-phenylindol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16N2O4/c1-2-15(18(21)22)19-16-9-8-14(20(23)24)10-13(16)11-17(19)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,21,22)
InChIKeyCVOBEJRVGMNIGT-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.25
Rot. Bonds5

About 2-(5-nitro-2-phenylindol-1-yl)butanoic acid

2-(5-nitro-2-phenylindol-1-yl)butanoic acid (PubChem CID 67285037) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(5-nitro-2-phenylindol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-nitro-2-phenylindol-1-yl)butanoic acid
PubChem CID67285037
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-(5-nitro-2-phenylindol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16N2O4/c1-2-15(18(21)22)19-16-9-8-14(20(23)24)10-13(16)11-17(19)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,21,22)
InChIKeyCVOBEJRVGMNIGT-UHFFFAOYSA-N
XLogP4.25
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.25
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

(5-nitro-2-phenylindol-1-yl) pentanoate
CID 174628968
ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate
CID 67285304
2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
CID 174549983
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
2-methyl-5-nitroindole-1-carboxylic acid
CID 22603625
2-(5-nitroindol-1-yl)propanoic acid
CID 60756249
1-ethyl-5-nitroindole-2-carboxylate
CID 22381020
2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide
CID 123439643
2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
CID 4713492
1-[2-(4-nitrophenyl)indol-1-yl]ethanone
CID 134941186
5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-phenylindol-1-yl)butanoic acid?
The IUPAC name of 2-(5-nitro-2-phenylindol-1-yl)butanoic acid (CID 67285037) is 2-(5-nitro-2-phenylindol-1-yl)butanoic acid.
What is the SMILES notation for 2-(5-nitro-2-phenylindol-1-yl)butanoic acid?
The canonical SMILES for 2-(5-nitro-2-phenylindol-1-yl)butanoic acid is CCC(C(=O)O)n1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(5-nitro-2-phenylindol-1-yl)butanoic acid?
The InChIKey is CVOBEJRVGMNIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-2-15(18(21)22)19-16-9-8-14(20(23)24)10-13(16)11-17(19)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,21,22).
What are the key properties of 2-(5-nitro-2-phenylindol-1-yl)butanoic acid?
2-(5-nitro-2-phenylindol-1-yl)butanoic acid has a molecular weight of 324.34 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-phenylindol-1-yl)butanoic acid is sourced from PubChem (CID 67285037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).