4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid

C19H16N2O5 — CID 57125138

IUPAC4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1cc(Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H16N2O5/c22-18(8-9-19(23)24)20-12-14(16-6-1-2-7-17(16)20)10-13-4-3-5-15(11-13)21(25)26/h1-7,11-12H,8-10H2,(H,23,24)
InChIKeyKGTZGZDFDZEETC-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.65
Rot. Bonds6

About 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid

4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid (PubChem CID 57125138) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid
PubChem CID57125138
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1cc(Cc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H16N2O5/c22-18(8-9-19(23)24)20-12-14(16-6-1-2-7-17(16)20)10-13-4-3-5-15(11-13)21(25)26/h1-7,11-12H,8-10H2,(H,23,24)
InChIKeyKGTZGZDFDZEETC-UHFFFAOYSA-N
XLogP3.65
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
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 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic 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

ethyl 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]butanoate
CID 19024737
4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
CID 19101760
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
4-[3-[(3-nitrophenyl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
CID 57315869
8-(3-nitrophenyl)octanoic acid
CID 57120738
sodium 2-(3-nitrophenyl)acetate
CID 20571503
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid
CID 83971021
[5-(2-chloro-5-nitrophenyl)furan-2-yl]-[3-(hydroxymethyl)indol-1-yl]methanone
CID 100817570
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid (CID 57125138) is 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)n1cc(Cc2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid?
The InChIKey is KGTZGZDFDZEETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-18(8-9-19(23)24)20-12-14(16-6-1-2-7-17(16)20)10-13-4-3-5-15(11-13)21(25)26/h1-7,11-12H,8-10H2,(H,23,24).
What are the key properties of 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid?
4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid has a molecular weight of 352.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 57125138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).