(1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H21ClN2O2S — CID 92889554

IUPAC(1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccccc1S(=O)(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O2S/c1-16-6-2-5-9-22(16)30(28,29)27-15-14-20-19-7-3-4-8-21(19)26-23(20)24(27)17-10-12-18(25)13-11-17/h2-13,24,26H,14-15H2,1H3/t24-/m1/s1
InChIKeyWPXFWZHNFDWLIF-XMMPIXPASA-N
MW436.96 g/mol
LogP5.47
Rot. Bonds3

About (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 92889554) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID92889554
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name(1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccccc1S(=O)(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O2S/c1-16-6-2-5-9-22(16)30(28,29)27-15-14-20-19-7-3-4-8-21(19)26-23(20)24(27)17-10-12-18(25)13-11-17/h2-13,24,26H,14-15H2,1H3/t24-/m1/s1
InChIKeyWPXFWZHNFDWLIF-XMMPIXPASA-N
XLogP5.47
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
CID 145496103
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328306
(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870624
2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 171354809
1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3666968
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
(3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione
CID 124774247
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone
CID 46359958
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 92889554) is (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cc1ccccc1S(=O)(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is WPXFWZHNFDWLIF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-16-6-2-5-9-22(16)30(28,29)27-15-14-20-19-7-3-4-8-21(19)26-23(20)24(27)17-10-12-18(25)13-11-17/h2-13,24,26H,14-15H2,1H3/t24-/m1/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 436.96 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 92889554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).