(3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one

C25H29NO3S — CID 138980378

IUPAC(3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one
SMILESC=C(c1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@]2(C)[C@@H]1CC(=O)C[C@@H]2C
InChIInChI=1S/C25H29NO3S/c1-17-10-12-22(13-11-17)30(28,29)26-16-23(19(3)20-8-6-5-7-9-20)24-15-21(27)14-18(2)25(24,26)4/h5-13,18,23-24H,3,14-16H2,1-2,4H3/t18-,23-,24+,25+/m0/s1
InChIKeyMFNGTIQEPAHZPC-URPHZZJISA-N
MW423.58 g/mol
LogP4.70
Rot. Bonds4

About (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one

(3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one (PubChem CID 138980378) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one.

Molecular Properties

Compound Name(3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one
PubChem CID138980378
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name(3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one
SMILESC=C(c1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@]2(C)[C@@H]1CC(=O)C[C@@H]2C
InChIInChI=1S/C25H29NO3S/c1-17-10-12-22(13-11-17)30(28,29)26-16-23(19(3)20-8-6-5-7-9-20)24-15-21(27)14-18(2)25(24,26)4/h5-13,18,23-24H,3,14-16H2,1-2,4H3/t18-,23-,24+,25+/m0/s1
InChIKeyMFNGTIQEPAHZPC-URPHZZJISA-N
XLogP4.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one with MolForge

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Related Compounds

2-[(1S,2R,5R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]cyclohexan-1-one
CID 42627936
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
(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
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
(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
3-Benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15421468
(3aR*,7aS*)-1-(p-Tolylsulfonyl)perhydroindol-2-one
CID 71168387
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone
CID 89904274
5-Butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
CID 101174978

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one?
The IUPAC name of (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one (CID 138980378) is (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one.
What is the SMILES notation for (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one?
The canonical SMILES for (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one is C=C(c1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@]2(C)[C@@H]1CC(=O)C[C@@H]2C.
What is the InChIKey of (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one?
The InChIKey is MFNGTIQEPAHZPC-URPHZZJISA-N. The full InChI is InChI=1S/C25H29NO3S/c1-17-10-12-22(13-11-17)30(28,29)26-16-23(19(3)20-8-6-5-7-9-20)24-15-21(27)14-18(2)25(24,26)4/h5-13,18,23-24H,3,14-16H2,1-2,4H3/t18-,23-,24+,25+/m0/s1.
What are the key properties of (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one?
(3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one has a molecular weight of 423.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7S,7aR)-7,7a-dimethyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-2,3,3a,4,6,7-hexahydroindol-5-one is sourced from PubChem (CID 138980378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).