(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one

C24H20N2O — CID 41031637

IUPAC(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H20N2O/c1-16-22(20-13-7-8-14-21(20)25-16)23-18-11-5-6-12-19(18)24(27)26(23)15-17-9-3-2-4-10-17/h2-14,23,25H,15H2,1H3/t23-/m0/s1
InChIKeyHOWROHWPHLZPLD-QHCPKHFHSA-N
MW352.44 g/mol
LogP5.22
Rot. Bonds3

About (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one

(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 41031637) has the molecular formula C24H20N2O and a molecular weight of 352.44 g/mol. Its IUPAC name is (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID41031637
Molecular FormulaC24H20N2O
Molecular Weight352.44 g/mol
Exact Mass352.16
IUPAC Name(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H20N2O/c1-16-22(20-13-7-8-14-21(20)25-16)23-18-11-5-6-12-19(18)24(27)26(23)15-17-9-3-2-4-10-17/h2-14,23,25H,15H2,1H3/t23-/m0/s1
InChIKeyHOWROHWPHLZPLD-QHCPKHFHSA-N
XLogP5.22
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41235791
N'-[3-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-3-phenylpropanehydrazide
CID 17018874
(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031655
(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031801
3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 4573349
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151
methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate
CID 7325251
(2R)-2-[(1R)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-phenylethyl)propanamide
CID 41168044
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 41285075
(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909602

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one (CID 41031637) is (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one is Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is HOWROHWPHLZPLD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20N2O/c1-16-22(20-13-7-8-14-21(20)25-16)23-18-11-5-6-12-19(18)24(27)26(23)15-17-9-3-2-4-10-17/h2-14,23,25H,15H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 352.44 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 41031637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).