1-benzyl-2,3-dioxoindole-5-carboxylic acid

C16H11NO4 — CID 11708944

IUPAC1-benzyl-2,3-dioxoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C16H11NO4/c18-14-12-8-11(16(20)21)6-7-13(12)17(15(14)19)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeySRXXVPDYEVSZPE-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.11
Rot. Bonds3

About 1-benzyl-2,3-dioxoindole-5-carboxylic acid

1-benzyl-2,3-dioxoindole-5-carboxylic acid (PubChem CID 11708944) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-benzyl-2,3-dioxoindole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,3-dioxoindole-5-carboxylic acid
PubChem CID11708944
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name1-benzyl-2,3-dioxoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C16H11NO4/c18-14-12-8-11(16(20)21)6-7-13(12)17(15(14)19)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeySRXXVPDYEVSZPE-UHFFFAOYSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-benzyl-2,3-dioxoindole-5-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

4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid
CID 129218422
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
5-amino-1-benzylindole-2,3-dione
CID 53306407
1-[(4-hydroxyphenyl)methyl]-2,3-dioxoindole-5-carboxamide
CID 129218234
1-[(2-hydroxyphenyl)methyl]-2,3-dioxoindole-5-carboxamide
CID 129218502
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
2,3-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 129218352
4-[(5-amino-2,3-dioxoindol-1-yl)methyl]-N-hydroxybenzamide
CID 155669332
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
1-benzyl-6-(trifluoromethyl)indole-2,3-dione
CID 141454622
methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate
CID 155669339

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dioxoindole-5-carboxylic acid?
The IUPAC name of 1-benzyl-2,3-dioxoindole-5-carboxylic acid (CID 11708944) is 1-benzyl-2,3-dioxoindole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-2,3-dioxoindole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-2,3-dioxoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,3-dioxoindole-5-carboxylic acid?
The InChIKey is SRXXVPDYEVSZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-14-12-8-11(16(20)21)6-7-13(12)17(15(14)19)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21).
What are the key properties of 1-benzyl-2,3-dioxoindole-5-carboxylic acid?
1-benzyl-2,3-dioxoindole-5-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dioxoindole-5-carboxylic acid is sourced from PubChem (CID 11708944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).