3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one

C25H29NO3 — CID 3088568

IUPAC3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one
SMILESCc1c(C2=C(O)CC(C)(C)CC2=O)c2c(n1-c1ccccc1)CC(C)(C)CC2=O
InChIInChI=1S/C25H29NO3/c1-15-21(23-19(28)13-25(4,5)14-20(23)29)22-17(11-24(2,3)12-18(22)27)26(15)16-9-7-6-8-10-16/h6-10,28H,11-14H2,1-5H3
InChIKeyYNMGHQWHBRPGRE-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.60
Rot. Bonds2

About 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one

3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one (PubChem CID 3088568) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one
PubChem CID3088568
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one
SMILESCc1c(C2=C(O)CC(C)(C)CC2=O)c2c(n1-c1ccccc1)CC(C)(C)CC2=O
InChIInChI=1S/C25H29NO3/c1-15-21(23-19(28)13-25(4,5)14-20(23)29)22-17(11-24(2,3)12-18(22)27)26(15)16-9-7-6-8-10-16/h6-10,28H,11-14H2,1-5H3
InChIKeyYNMGHQWHBRPGRE-UHFFFAOYSA-N
XLogP5.60
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one?
The IUPAC name of 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one (CID 3088568) is 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one?
The canonical SMILES for 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one is Cc1c(C2=C(O)CC(C)(C)CC2=O)c2c(n1-c1ccccc1)CC(C)(C)CC2=O.
What is the InChIKey of 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one?
The InChIKey is YNMGHQWHBRPGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-15-21(23-19(28)13-25(4,5)14-20(23)29)22-17(11-24(2,3)12-18(22)27)26(15)16-9-7-6-8-10-16/h6-10,28H,11-14H2,1-5H3.
What are the key properties of 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one?
3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one has a molecular weight of 391.51 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 3088568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).