4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid

C18H15NO4 — CID 84758253

IUPAC4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)CC(=O)N2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15NO4/c1-11(20)14-6-7-16-15(8-14)9-17(21)19(16)10-12-2-4-13(5-3-12)18(22)23/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyWQKLCGCULVIJBE-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.68
Rot. Bonds4

About 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid

4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid (PubChem CID 84758253) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid
PubChem CID84758253
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)CC(=O)N2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15NO4/c1-11(20)14-6-7-16-15(8-14)9-17(21)19(16)10-12-2-4-13(5-3-12)18(22)23/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyWQKLCGCULVIJBE-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one
CID 84758268
1-benzyl-2-oxo-3H-indole-5-carboxamide
CID 122479775
1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711163
1-benzyl-2-oxo-N-propan-2-yl-3H-indole-5-carboxamide
CID 71840675
1-[(3-chloro-4-pyridinyl)methyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711151
2-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydroquinoline-6-carboxylic acid
CID 102711258
1-(2-amino-2-oxoethyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711155
2-oxo-1-(2-propan-2-yloxyethyl)-3H-indole-5-carboxylic acid
CID 102711222
1-benzyl-N-cyclopropyl-2-oxo-3H-indole-5-carboxamide
CID 53160635
N,1-bis[(4-fluorophenyl)methyl]-2-oxo-3H-indole-5-carboxamide
CID 71840635
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711144
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711143

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid (CID 84758253) is 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid is CC(=O)c1ccc2c(c1)CC(=O)N2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid?
The InChIKey is WQKLCGCULVIJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11(20)14-6-7-16-15(8-14)9-17(21)19(16)10-12-2-4-13(5-3-12)18(22)23/h2-8H,9-10H2,1H3,(H,22,23).
What are the key properties of 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid?
4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 84758253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).