(3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole

C28H27NO3S — CID 134960032

IUPAC(3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(c4cccc(OCc5ccccc5)c4)C=CC=C[C@@H]23)cc1
InChIInChI=1S/C28H27NO3S/c1-22-13-15-26(16-14-22)33(30,31)29-19-18-28(17-6-5-12-27(28)29)24-10-7-11-25(20-24)32-21-23-8-3-2-4-9-23/h2-17,20,27H,18-19,21H2,1H3/t27-,28-/m1/s1
InChIKeyDSGQQIKSKDLJGZ-VSGBNLITSA-N
MW457.60 g/mol
LogP5.40
Rot. Bonds6

About (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole

(3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole (PubChem CID 134960032) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole.

Molecular Properties

Compound Name(3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole
PubChem CID134960032
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name(3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(c4cccc(OCc5ccccc5)c4)C=CC=C[C@@H]23)cc1
InChIInChI=1S/C28H27NO3S/c1-22-13-15-26(16-14-22)33(30,31)29-19-18-28(17-6-5-12-27(28)29)24-10-7-11-25(20-24)32-21-23-8-3-2-4-9-23/h2-17,20,27H,18-19,21H2,1H3/t27-,28-/m1/s1
InChIKeyDSGQQIKSKDLJGZ-VSGBNLITSA-N
XLogP5.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole with MolForge

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Related Compounds

(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole
CID 134960353
3-(4-ethoxyphenyl)sulfonyl-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine
CID 3266105
3-(4-tert-butylphenyl)sulfonyl-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine
CID 4052836
(2S,3R)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-phenylmethoxyazetidine
CID 11167941
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
1-(benzenesulfonyl)-3-methyl-6-phenylmethoxy-2,3-dihydroindole
CID 10054281
3-(4-ethylphenyl)sulfonyl-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine
CID 4122599
(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847215
4-methyl-N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 169372382
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(2R,3S)-1-(benzenesulfonyl)-3-methyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 66933196
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole?
The IUPAC name of (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole (CID 134960032) is (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole.
What is the SMILES notation for (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole?
The canonical SMILES for (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole is Cc1ccc(S(=O)(=O)N2CC[C@@]3(c4cccc(OCc5ccccc5)c4)C=CC=C[C@@H]23)cc1.
What is the InChIKey of (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole?
The InChIKey is DSGQQIKSKDLJGZ-VSGBNLITSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-22-13-15-26(16-14-22)33(30,31)29-19-18-28(17-6-5-12-27(28)29)24-10-7-11-25(20-24)32-21-23-8-3-2-4-9-23/h2-17,20,27H,18-19,21H2,1H3/t27-,28-/m1/s1.
What are the key properties of (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole?
(3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole has a molecular weight of 457.60 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole is sourced from PubChem (CID 134960032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).