1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone

C35H27F4NO — CID 58025934

IUPAC1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CCc2cccc3c2C(C)=C(c2c(F)cc(F)cc2F)C2N=C(c4ccc(F)cc4)CC32)c1
InChIInChI=1S/C35H27F4NO/c1-19-32-23(10-9-21-5-3-7-24(15-21)20(2)41)6-4-8-27(32)28-18-31(22-11-13-25(36)14-12-22)40-35(28)33(19)34-29(38)16-26(37)17-30(34)39/h3-8,11-17,28,35H,9-10,18H2,1-2H3
InChIKeyVSHDHLCXAXEMKJ-UHFFFAOYSA-N
MW553.60 g/mol
LogP8.52
Rot. Bonds6

About 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone

1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone (PubChem CID 58025934) has the molecular formula C35H27F4NO and a molecular weight of 553.60 g/mol. Its IUPAC name is 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone
PubChem CID58025934
Molecular FormulaC35H27F4NO
Molecular Weight553.60 g/mol
Exact Mass553.20
IUPAC Name1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CCc2cccc3c2C(C)=C(c2c(F)cc(F)cc2F)C2N=C(c4ccc(F)cc4)CC32)c1
InChIInChI=1S/C35H27F4NO/c1-19-32-23(10-9-21-5-3-7-24(15-21)20(2)41)6-4-8-27(32)28-18-31(22-11-13-25(36)14-12-22)40-35(28)33(19)34-29(38)16-26(37)17-30(34)39/h3-8,11-17,28,35H,9-10,18H2,1-2H3
InChIKeyVSHDHLCXAXEMKJ-UHFFFAOYSA-N
XLogP8.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone 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 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone (CID 58025934) is 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone is CC(=O)c1cccc(CCc2cccc3c2C(C)=C(c2c(F)cc(F)cc2F)C2N=C(c4ccc(F)cc4)CC32)c1.
What is the InChIKey of 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone?
The InChIKey is VSHDHLCXAXEMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F4NO/c1-19-32-23(10-9-21-5-3-7-24(15-21)20(2)41)6-4-8-27(32)28-18-31(22-11-13-25(36)14-12-22)40-35(28)33(19)34-29(38)16-26(37)17-30(34)39/h3-8,11-17,28,35H,9-10,18H2,1-2H3.
What are the key properties of 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone?
1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone has a molecular weight of 553.60 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone is sourced from PubChem (CID 58025934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).