1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one

C46H44Cl2N2O2 — CID 139068321

IUPAC1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
SMILESCC1(C)CC(=O)c2cc(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2C1.CC1(C)CC(=O)c2cc(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2C1
InChIInChI=1S/2C23H22ClNO/c2*1-23(2)13-21-19(22(26)14-23)12-20(17-6-4-3-5-7-17)25(21)15-16-8-10-18(24)11-9-16/h2*3-12H,13-15H2,1-2H3
InChIKeyLINSGYBSHLMMAW-UHFFFAOYSA-N
MW727.78 g/mol
LogP12.02
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one

1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one (PubChem CID 139068321) has the molecular formula C46H44Cl2N2O2 and a molecular weight of 727.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
PubChem CID139068321
Molecular FormulaC46H44Cl2N2O2
Molecular Weight727.78 g/mol
Exact Mass726.28
IUPAC Name1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
SMILESCC1(C)CC(=O)c2cc(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2C1.CC1(C)CC(=O)c2cc(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2C1
InChIInChI=1S/2C23H22ClNO/c2*1-23(2)13-21-19(22(26)14-23)12-20(17-6-4-3-5-7-17)25(21)15-16-8-10-18(24)11-9-16/h2*3-12H,13-15H2,1-2H3
InChIKeyLINSGYBSHLMMAW-UHFFFAOYSA-N
XLogP12.02
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.78
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Jwh-207
CID 44397533
1-(4-chlorophenyl)-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one
CID 977314
(1-(4-chlorobenzyl)-2-methyl-5-phenyl-1H-pyrrol-3-yl)(phenyl)methanone
CID 44570768
1,3-Propanedione, 1-(4-chlorophenyl)-3-(1-methyl-2-phenyl-1H-indol-3-yl)-
CID 3046553
3-Chloro-9,9-dimethyl-5,6,8,10-tetrahydroindolo[2,1-a]isoquinolin-11-one
CID 11460772
2-(4-Chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 5246684
2,2,9-Tribenzyl-6-chloro-3,4-dihydrocarbazol-1-one
CID 1736399
3-Acetyl-2-chloro-1-(4-chlorobenzyl)indole
CID 102341423
1-(3-Chloro-4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one
CID 20864877
1-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-phenyl-1,5,6,7-tetrahydro-4H-indol-4-one
CID 1822196
1-[(4-Chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one
CID 4616232
3-(4-Chlorophenyl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one
CID 102218907

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one (CID 139068321) is 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one is CC1(C)CC(=O)c2cc(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2C1.CC1(C)CC(=O)c2cc(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one?
The InChIKey is LINSGYBSHLMMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22ClNO/c2*1-23(2)13-21-19(22(26)14-23)12-20(17-6-4-3-5-7-17)25(21)15-16-8-10-18(24)11-9-16/h2*3-12H,13-15H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one?
1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one has a molecular weight of 727.78 g/mol, XLogP of 12.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6,6-dimethyl-2-phenyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 139068321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).