1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one

C28H29FN2OS — CID 76581895

IUPAC1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one
SMILESCc1ccc(Sc2cccc3c2NC2CCN(CCCC(=O)c4ccc(F)cc4)CC32)cc1
InChIInChI=1S/C28H29FN2OS/c1-19-7-13-22(14-8-19)33-27-6-2-4-23-24-18-31(17-15-25(24)30-28(23)27)16-3-5-26(32)20-9-11-21(29)12-10-20/h2,4,6-14,24-25,30H,3,5,15-18H2,1H3
InChIKeyGRSQXQAOGRCUPI-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.53
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one

1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one (PubChem CID 76581895) has the molecular formula C28H29FN2OS and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one
PubChem CID76581895
Molecular FormulaC28H29FN2OS
Molecular Weight460.62 g/mol
Exact Mass460.20
IUPAC Name1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one
SMILESCc1ccc(Sc2cccc3c2NC2CCN(CCCC(=O)c4ccc(F)cc4)CC32)cc1
InChIInChI=1S/C28H29FN2OS/c1-19-7-13-22(14-8-19)33-27-6-2-4-23-24-18-31(17-15-25(24)30-28(23)27)16-3-5-26(32)20-9-11-21(29)12-10-20/h2,4,6-14,24-25,30H,3,5,15-18H2,1H3
InChIKeyGRSQXQAOGRCUPI-UHFFFAOYSA-N
XLogP6.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one (CID 76581895) is 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one is Cc1ccc(Sc2cccc3c2NC2CCN(CCCC(=O)c4ccc(F)cc4)CC32)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one?
The InChIKey is GRSQXQAOGRCUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2OS/c1-19-7-13-22(14-8-19)33-27-6-2-4-23-24-18-31(17-15-25(24)30-28(23)27)16-3-5-26(32)20-9-11-21(29)12-10-20/h2,4,6-14,24-25,30H,3,5,15-18H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one?
1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one has a molecular weight of 460.62 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one is sourced from PubChem (CID 76581895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).