(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H26N2O2S2 — CID 92870624

IUPAC(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H26N2O2S2/c1-17-8-13-21(16-18(17)2)32(29,30)28-15-14-23-22-6-4-5-7-24(22)27-25(23)26(28)19-9-11-20(31-3)12-10-19/h4-13,16,26-27H,14-15H2,1-3H3/t26-/m0/s1
InChIKeyYKYHMBKKQRKUCS-SANMLTNESA-N
MW462.64 g/mol
LogP5.84
Rot. Bonds4

About (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 92870624) has the molecular formula C26H26N2O2S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID92870624
Molecular FormulaC26H26N2O2S2
Molecular Weight462.64 g/mol
Exact Mass462.14
IUPAC Name(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H26N2O2S2/c1-17-8-13-21(16-18(17)2)32(29,30)28-15-14-23-22-6-4-5-7-24(22)27-25(23)26(28)19-9-11-20(31-3)12-10-19/h4-13,16,26-27H,14-15H2,1-3H3/t26-/m0/s1
InChIKeyYKYHMBKKQRKUCS-SANMLTNESA-N
XLogP5.84
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328306
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
(1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92889554
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166353475
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
(3,4-dimethoxyphenyl)-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730448
(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730449
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45218790
1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3666968

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 92870624) is (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is YKYHMBKKQRKUCS-SANMLTNESA-N. The full InChI is InChI=1S/C26H26N2O2S2/c1-17-8-13-21(16-18(17)2)32(29,30)28-15-14-23-22-6-4-5-7-24(22)27-25(23)26(28)19-9-11-20(31-3)12-10-19/h4-13,16,26-27H,14-15H2,1-3H3/t26-/m0/s1.
What are the key properties of (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 462.64 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 92870624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).