(7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole

C22H26FNO2S — CID 162349532

IUPAC(7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole
SMILESCc1cc([C@@H]2CCC=C3CCN(S(=O)(=O)C4(C)C=CC=CC4)[C@H]32)ccc1F
InChIInChI=1S/C22H26FNO2S/c1-16-15-18(9-10-20(16)23)19-8-6-7-17-11-14-24(21(17)19)27(25,26)22(2)12-4-3-5-13-22/h3-5,7,9-10,12,15,19,21H,6,8,11,13-14H2,1-2H3/t19-,21+,22?/m0/s1
InChIKeySYLOJXIXCJVZTL-BMHUVXDISA-N
MW387.52 g/mol
LogP4.62
Rot. Bonds3

About (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole

(7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole (PubChem CID 162349532) has the molecular formula C22H26FNO2S and a molecular weight of 387.52 g/mol. Its IUPAC name is (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole.

Molecular Properties

Compound Name(7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole
PubChem CID162349532
Molecular FormulaC22H26FNO2S
Molecular Weight387.52 g/mol
Exact Mass387.17
IUPAC Name(7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole
SMILESCc1cc([C@@H]2CCC=C3CCN(S(=O)(=O)C4(C)C=CC=CC4)[C@H]32)ccc1F
InChIInChI=1S/C22H26FNO2S/c1-16-15-18(9-10-20(16)23)19-8-6-7-17-11-14-24(21(17)19)27(25,26)22(2)12-4-3-5-13-22/h3-5,7,9-10,12,15,19,21H,6,8,11,13-14H2,1-2H3/t19-,21+,22?/m0/s1
InChIKeySYLOJXIXCJVZTL-BMHUVXDISA-N
XLogP4.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole?
The IUPAC name of (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole (CID 162349532) is (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole.
What is the SMILES notation for (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole?
The canonical SMILES for (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole is Cc1cc([C@@H]2CCC=C3CCN(S(=O)(=O)C4(C)C=CC=CC4)[C@H]32)ccc1F.
What is the InChIKey of (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole?
The InChIKey is SYLOJXIXCJVZTL-BMHUVXDISA-N. The full InChI is InChI=1S/C22H26FNO2S/c1-16-15-18(9-10-20(16)23)19-8-6-7-17-11-14-24(21(17)19)27(25,26)22(2)12-4-3-5-13-22/h3-5,7,9-10,12,15,19,21H,6,8,11,13-14H2,1-2H3/t19-,21+,22?/m0/s1.
What are the key properties of (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole?
(7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole has a molecular weight of 387.52 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-(4-fluoro-3-methylphenyl)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2,3,5,6,7,7a-hexahydroindole is sourced from PubChem (CID 162349532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).