(3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one

C28H27NO3S — CID 139188654

IUPAC(3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one
SMILESC=C(c1ccc2ccccc2c1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@]2(C)C=CC(=O)C[C@H]12
InChIInChI=1S/C28H27NO3S/c1-19-8-12-25(13-9-19)33(31,32)29-18-26(27-17-24(30)14-15-28(27,29)3)20(2)22-11-10-21-6-4-5-7-23(21)16-22/h4-16,26-27H,2,17-18H2,1,3H3/t26-,27+,28+/m0/s1
InChIKeyAIZCEYQEAFWSHR-UPRLRBBYSA-N
MW457.60 g/mol
LogP5.39
Rot. Bonds4

About (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one

(3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one (PubChem CID 139188654) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one.

Molecular Properties

Compound Name(3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one
PubChem CID139188654
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name(3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one
SMILESC=C(c1ccc2ccccc2c1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@]2(C)C=CC(=O)C[C@H]12
InChIInChI=1S/C28H27NO3S/c1-19-8-12-25(13-9-19)33(31,32)29-18-26(27-17-24(30)14-15-28(27,29)3)20(2)22-11-10-21-6-4-5-7-23(21)16-22/h4-16,26-27H,2,17-18H2,1,3H3/t26-,27+,28+/m0/s1
InChIKeyAIZCEYQEAFWSHR-UPRLRBBYSA-N
XLogP5.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone
CID 89904274
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308
[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
CID 24805978
2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one
CID 42599795
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone
CID 46930110
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone
CID 46930111
(2aR,5aR,8aS,9R)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one
CID 101518542
[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
CID 102326224
1-(Benzenesulfonyl)-5-naphthalen-2-ylpyrrolidin-3-one
CID 102590771
1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone
CID 134940256
(1S,3'S)-3'-ethenyl-1'-(4-methylphenyl)sulfonyl-6-phenylspiro[naphthalene-1,4'-piperidine]-2-one
CID 134955756

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one?
The IUPAC name of (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one (CID 139188654) is (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one.
What is the SMILES notation for (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one?
The canonical SMILES for (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one is C=C(c1ccc2ccccc2c1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@]2(C)C=CC(=O)C[C@H]12.
What is the InChIKey of (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one?
The InChIKey is AIZCEYQEAFWSHR-UPRLRBBYSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-19-8-12-25(13-9-19)33(31,32)29-18-26(27-17-24(30)14-15-28(27,29)3)20(2)22-11-10-21-6-4-5-7-23(21)16-22/h4-16,26-27H,2,17-18H2,1,3H3/t26-,27+,28+/m0/s1.
What are the key properties of (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one?
(3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one has a molecular weight of 457.60 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-7a-methyl-1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-2,3,3a,4-tetrahydroindol-5-one is sourced from PubChem (CID 139188654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).