4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid

C19H16N2O5 — CID 19101760

IUPAC4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C19H16N2O5/c22-18(23)7-3-4-14-12-20(17-6-2-1-5-16(14)17)19(24)13-8-10-15(11-9-13)21(25)26/h1-2,5-6,8-12H,3-4,7H2,(H,22,23)
InChIKeyYTOBFVGWADSHCF-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.65
Rot. Bonds6

About 4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid

4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid (PubChem CID 19101760) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
PubChem CID19101760
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C19H16N2O5/c22-18(23)7-3-4-14-12-20(17-6-2-1-5-16(14)17)19(24)13-8-10-15(11-9-13)21(25)26/h1-2,5-6,8-12H,3-4,7H2,(H,22,23)
InChIKeyYTOBFVGWADSHCF-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'}

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Related Compounds

4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid
CID 10504527
[3-(bromomethyl)indol-1-yl]-phenylmethanone
CID 14948482
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 23092919
2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 162537823
[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 91690830
4-[3-[(3-nitrophenyl)methyl]indol-1-yl]-4-oxobutanoic acid
CID 57125138
4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid
CID 67834050
4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid
CID 10651485
1-(4-nitrobenzoyl)indazole-3-carboxylic acid
CID 152737808
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
4-[1-(2-methoxyethyl)indol-3-yl]butanoic acid
CID 43246925

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid (CID 19101760) is 4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid is O=C(O)CCCc1cn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid?
The InChIKey is YTOBFVGWADSHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-18(23)7-3-4-14-12-20(17-6-2-1-5-16(14)17)19(24)13-8-10-15(11-9-13)21(25)26/h1-2,5-6,8-12H,3-4,7H2,(H,22,23).
What are the key properties of 4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid?
4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic 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-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid is sourced from PubChem (CID 19101760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).