(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one

C25H22N2O — CID 41031701

IUPAC(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
SMILESCc1c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc2n1C
InChIInChI=1S/C25H22N2O/c1-17-23(21-14-8-9-15-22(21)26(17)2)24-19-12-6-7-13-20(19)25(28)27(24)16-18-10-4-3-5-11-18/h3-15,24H,16H2,1-2H3/t24-/m1/s1
InChIKeyKQZADWOKYZJWSG-XMMPIXPASA-N
MW366.46 g/mol
LogP5.23
Rot. Bonds3

About (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one

(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one (PubChem CID 41031701) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
PubChem CID41031701
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Name(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
SMILESCc1c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc2n1C
InChIInChI=1S/C25H22N2O/c1-17-23(21-14-8-9-15-22(21)26(17)2)24-19-12-6-7-13-20(19)25(28)27(24)16-18-10-4-3-5-11-18/h3-15,24H,16H2,1-2H3/t24-/m1/s1
InChIKeyKQZADWOKYZJWSG-XMMPIXPASA-N
XLogP5.23
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031789
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 45147088
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-propyl-3H-isoindol-1-one
CID 41066022
(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
CID 41031811
2-(1,2-dimethylindol-3-yl)-3,4-dimethyl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 17020038
N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
CID 163326811
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide
CID 4667572
3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 3969400

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one (CID 41031701) is (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one is Cc1c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc2n1C.
What is the InChIKey of (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one?
The InChIKey is KQZADWOKYZJWSG-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22N2O/c1-17-23(21-14-8-9-15-22(21)26(17)2)24-19-12-6-7-13-20(19)25(28)27(24)16-18-10-4-3-5-11-18/h3-15,24H,16H2,1-2H3/t24-/m1/s1.
What are the key properties of (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one?
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one has a molecular weight of 366.46 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 41031701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).