(3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one

C18H23NO3S — CID 10065429

IUPAC(3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CC(=O)C[C@@]34CCCC[C@@H]24)cc1
InChIInChI=1S/C18H23NO3S/c1-13-5-7-16(8-6-13)23(21,22)19-12-14-10-15(20)11-18(14)9-3-2-4-17(18)19/h5-8,14,17H,2-4,9-12H2,1H3/t14-,17-,18+/m1/s1
InChIKeyHCPUOVVRUXRLOF-OLMNPRSZSA-N
MW333.45 g/mol
LogP2.91
Rot. Bonds2

About (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one

(3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one (PubChem CID 10065429) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one.

Molecular Properties

Compound Name(3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one
PubChem CID10065429
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CC(=O)C[C@@]34CCCC[C@@H]24)cc1
InChIInChI=1S/C18H23NO3S/c1-13-5-7-16(8-6-13)23(21,22)19-12-14-10-15(20)11-18(14)9-3-2-4-17(18)19/h5-8,14,17H,2-4,9-12H2,1H3/t14-,17-,18+/m1/s1
InChIKeyHCPUOVVRUXRLOF-OLMNPRSZSA-N
XLogP2.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250876
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
CID 102478669
(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one
CID 139190316
(4R,4aS,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
CID 11347815
(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
CID 11359085
(1R,3S,5S,6R,10S)-5-methyl-8-(4-methylphenyl)sulfonyl-8-azatricyclo[4.3.1.03,10]decan-4-one
CID 11404402
(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11472651
(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 11681982
(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
CID 23629180
(2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one
CID 24949996

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one?
The IUPAC name of (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one (CID 10065429) is (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one.
What is the SMILES notation for (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one?
The canonical SMILES for (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one is Cc1ccc(S(=O)(=O)N2C[C@H]3CC(=O)C[C@@]34CCCC[C@@H]24)cc1.
What is the InChIKey of (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one?
The InChIKey is HCPUOVVRUXRLOF-OLMNPRSZSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13-5-7-16(8-6-13)23(21,22)19-12-14-10-15(20)11-18(14)9-3-2-4-17(18)19/h5-8,14,17H,2-4,9-12H2,1H3/t14-,17-,18+/m1/s1.
What are the key properties of (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one?
(3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one has a molecular weight of 333.45 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one is sourced from PubChem (CID 10065429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).