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

C32H31FN2O3S — CID 163926065

IUPAC1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ccn4-c4ccc(F)cc4)C[C@]3(C(C)(O)c3ccccn3)C2)cc1
InChIInChI=1S/C32H31FN2O3S/c1-22-6-13-27(14-7-22)39(37,38)28-15-8-24-19-29-23(16-18-35(29)26-11-9-25(33)10-12-26)20-32(24,21-28)31(2,36)30-5-3-4-17-34-30/h3-7,9-14,16-19,28,36H,8,15,20-21H2,1-2H3/t28-,31?,32-/m0/s1
InChIKeyBURMYSKGROIMIF-MUEORFJISA-N
MW542.68 g/mol
LogP6.18
Rot. Bonds5

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

1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol (PubChem CID 163926065) has the molecular formula C32H31FN2O3S and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol.

Molecular Properties

Compound Name1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol
PubChem CID163926065
Molecular FormulaC32H31FN2O3S
Molecular Weight542.68 g/mol
Exact Mass542.20
IUPAC Name1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ccn4-c4ccc(F)cc4)C[C@]3(C(C)(O)c3ccccn3)C2)cc1
InChIInChI=1S/C32H31FN2O3S/c1-22-6-13-27(14-7-22)39(37,38)28-15-8-24-19-29-23(16-18-35(29)26-11-9-25(33)10-12-26)20-32(24,21-28)31(2,36)30-5-3-4-17-34-30/h3-7,9-14,16-19,28,36H,8,15,20-21H2,1-2H3/t28-,31?,32-/m0/s1
InChIKeyBURMYSKGROIMIF-MUEORFJISA-N
XLogP6.18
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol?
The IUPAC name of 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol (CID 163926065) is 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol.
What is the SMILES notation for 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol?
The canonical SMILES for 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol is Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ccn4-c4ccc(F)cc4)C[C@]3(C(C)(O)c3ccccn3)C2)cc1.
What is the InChIKey of 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol?
The InChIKey is BURMYSKGROIMIF-MUEORFJISA-N. The full InChI is InChI=1S/C32H31FN2O3S/c1-22-6-13-27(14-7-22)39(37,38)28-15-8-24-19-29-23(16-18-35(29)26-11-9-25(33)10-12-26)20-32(24,21-28)31(2,36)30-5-3-4-17-34-30/h3-7,9-14,16-19,28,36H,8,15,20-21H2,1-2H3/t28-,31?,32-/m0/s1.
What are the key properties of 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol?
1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol has a molecular weight of 542.68 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-1-pyridin-2-ylethanol is sourced from PubChem (CID 163926065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).