3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one

C23H22BrNO — CID 164671341

IUPAC3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc2c(c1)cc(-c1ccccc1Br)n2C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C23H22BrNO/c1-15-8-9-21-16(10-15)11-22(19-6-4-5-7-20(19)24)25(21)17-12-18(26)14-23(2,3)13-17/h4-12H,13-14H2,1-3H3
InChIKeyMBPCVQIWPMKUGH-UHFFFAOYSA-N
MW408.34 g/mol
LogP6.61
Rot. Bonds2

About 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one

3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 164671341) has the molecular formula C23H22BrNO and a molecular weight of 408.34 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID164671341
Molecular FormulaC23H22BrNO
Molecular Weight408.34 g/mol
Exact Mass407.09
IUPAC Name3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc2c(c1)cc(-c1ccccc1Br)n2C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C23H22BrNO/c1-15-8-9-21-16(10-15)11-22(19-6-4-5-7-20(19)24)25(21)17-12-18(26)14-23(2,3)13-17/h4-12H,13-14H2,1-3H3
InChIKeyMBPCVQIWPMKUGH-UHFFFAOYSA-N
XLogP6.61
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-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

3-[(2-bromophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 65176853
2,19-dimethyl-7,15-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(22),8,10,12,16(21),17,19-heptaene-6,14-dione
CID 51354627
2-(2-bromophenyl)-1-methylindole
CID 127263547
2-(2-bromophenyl)-1-ethylindole
CID 141407041
1-(2-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267556
6-methylspiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one
CID 118247271
2,3-dimethylisoindolo[2,3-a]indol-6-one
CID 132525982
2-(2-bromophenyl)-5-methylbenzoic acid
CID 115503534
5,5-dimethyl-3-[(3-methylphenyl)methyl]cyclohex-2-en-1-one
CID 65177568
3-(2-bromophenyl)-6-methyl-1H-benzimidazol-2-one
CID 117207608
anthracene-9,10-dione;2-methylanthracene
CID 159482173
2-(2-bromophenyl)-1-fluoro-4-methylbenzene
CID 90775083

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one (CID 164671341) is 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one is Cc1ccc2c(c1)cc(-c1ccccc1Br)n2C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is MBPCVQIWPMKUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO/c1-15-8-9-21-16(10-15)11-22(19-6-4-5-7-20(19)24)25(21)17-12-18(26)14-23(2,3)13-17/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 408.34 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)-5-methylindol-1-yl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 164671341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).