[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone

C30H31FN2O3S — CID 163926063

IUPAC[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@]12Cc3ccn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)C1CCCCC1)C2
InChIInChI=1S/C30H31FN2O3S/c31-23-10-12-24(13-11-23)33-17-15-21-19-30(29(34)27-8-4-5-16-32-27)20-26(14-9-22(30)18-28(21)33)37(35,36)25-6-2-1-3-7-25/h4-5,8,10-13,15-18,25-26H,1-3,6-7,9,14,19-20H2/t26-,30-/m0/s1
InChIKeyXZWMMPAIDBWATM-YZNIXAGQSA-N
MW518.65 g/mol
LogP6.12
Rot. Bonds5

About [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone

[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 163926063) has the molecular formula C30H31FN2O3S and a molecular weight of 518.65 g/mol. Its IUPAC name is [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone
PubChem CID163926063
Molecular FormulaC30H31FN2O3S
Molecular Weight518.65 g/mol
Exact Mass518.20
IUPAC Name[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@]12Cc3ccn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)C1CCCCC1)C2
InChIInChI=1S/C30H31FN2O3S/c31-23-10-12-24(13-11-23)33-17-15-21-19-30(29(34)27-8-4-5-16-32-27)20-26(14-9-22(30)18-28(21)33)37(35,36)25-6-2-1-3-7-25/h4-5,8,10-13,15-18,25-26H,1-3,6-7,9,14,19-20H2/t26-,30-/m0/s1
InChIKeyXZWMMPAIDBWATM-YZNIXAGQSA-N
XLogP6.12
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone (CID 163926063) is [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@]12Cc3ccn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)C1CCCCC1)C2.
What is the InChIKey of [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is XZWMMPAIDBWATM-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H31FN2O3S/c31-23-10-12-24(13-11-23)33-17-15-21-19-30(29(34)27-8-4-5-16-32-27)20-26(14-9-22(30)18-28(21)33)37(35,36)25-6-2-1-3-7-25/h4-5,8,10-13,15-18,25-26H,1-3,6-7,9,14,19-20H2/t26-,30-/m0/s1.
What are the key properties of [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone?
[(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 518.65 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-cyclohexylsulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 163926063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).