1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one

C38H34ClN3O6 — CID 162011161

IUPAC1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one
SMILESCC(=O)N1c2ccccc2C(=O)C1C.CC(=O)N1c2ccccc2C(=O)C1Cc1ccccc1.CC(=O)N1c2ccccc2C(=O)C1Cl
InChIInChI=1S/C17H15NO2.C11H11NO2.C10H8ClNO2/c1-12(19)18-15-10-6-5-9-14(15)17(20)16(18)11-13-7-3-2-4-8-13;1-7-11(14)9-5-3-4-6-10(9)12(7)8(2)13;1-6(13)12-8-5-3-2-4-7(8)9(14)10(12)11/h2-10,16H,11H2,1H3;3-7H,1-2H3;2-5,10H,1H3
InChIKeyYTMJGEVKPMDCIA-UHFFFAOYSA-N
MW664.16 g/mol
LogP6.27
Rot. Bonds2

About 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one

1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one (PubChem CID 162011161) has the molecular formula C38H34ClN3O6 and a molecular weight of 664.16 g/mol. Its IUPAC name is 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one.

Molecular Properties

Compound Name1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one
PubChem CID162011161
Molecular FormulaC38H34ClN3O6
Molecular Weight664.16 g/mol
Exact Mass663.21
IUPAC Name1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one
SMILESCC(=O)N1c2ccccc2C(=O)C1C.CC(=O)N1c2ccccc2C(=O)C1Cc1ccccc1.CC(=O)N1c2ccccc2C(=O)C1Cl
InChIInChI=1S/C17H15NO2.C11H11NO2.C10H8ClNO2/c1-12(19)18-15-10-6-5-9-14(15)17(20)16(18)11-13-7-3-2-4-8-13;1-7-11(14)9-5-3-4-6-10(9)12(7)8(2)13;1-6(13)12-8-5-3-2-4-7(8)9(14)10(12)11/h2-10,16H,11H2,1H3;3-7H,1-2H3;2-5,10H,1H3
InChIKeyYTMJGEVKPMDCIA-UHFFFAOYSA-N
XLogP6.27
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one 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

1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
1-acetyl-2-benzyl-4-hydroxy-2H-pyrrol-5-one
CID 134839700
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
1-(1-acetyl-3-oxo-2H-indol-2-yl)-1-methylthiourea
CID 3252234
2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-methyl-2-phenylmethoxypropanoyl)-2H-indol-3-one
CID 178070251
1-acetyl-2-[(Z)-3-phenylprop-2-enoxy]-2H-indol-3-one
CID 11449651
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(1Z)-1-(1-acetyl-2-prop-2-enyl-2H-indol-3-ylidene)propan-2-one
CID 10753509
1-(6-hydroxy-6H-phenanthridin-5-yl)ethanone
CID 14452374
5-benzyl-2,4-dioxoimidazolidine-1-carboxamide
CID 70583178
(5S)-1-acetyl-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 56949629
1-acetyl-3,3-difluoro-2-hydroxy-2H-quinolin-4-one
CID 162400921

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one?
The IUPAC name of 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one (CID 162011161) is 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one.
What is the SMILES notation for 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one?
The canonical SMILES for 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one is CC(=O)N1c2ccccc2C(=O)C1C.CC(=O)N1c2ccccc2C(=O)C1Cc1ccccc1.CC(=O)N1c2ccccc2C(=O)C1Cl.
What is the InChIKey of 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one?
The InChIKey is YTMJGEVKPMDCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C11H11NO2.C10H8ClNO2/c1-12(19)18-15-10-6-5-9-14(15)17(20)16(18)11-13-7-3-2-4-8-13;1-7-11(14)9-5-3-4-6-10(9)12(7)8(2)13;1-6(13)12-8-5-3-2-4-7(8)9(14)10(12)11/h2-10,16H,11H2,1H3;3-7H,1-2H3;2-5,10H,1H3.
What are the key properties of 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one?
1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one has a molecular weight of 664.16 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-benzyl-2H-indol-3-one;1-acetyl-2-chloro-2H-indol-3-one;1-acetyl-2-methyl-2H-indol-3-one is sourced from PubChem (CID 162011161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).