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

C25H24N2O3S — CID 102267222

IUPAC1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccccc1C1c2[nH]c3ccccc3c2CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24N2O3S/c1-17-11-13-18(14-12-17)31(28,29)27-16-15-20-19-7-3-5-9-22(19)26-24(20)25(27)21-8-4-6-10-23(21)30-2/h3-14,25-26H,15-16H2,1-2H3
InChIKeyXFTTYOWAKCYBON-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.82
Rot. Bonds4

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

1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 102267222) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID102267222
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccccc1C1c2[nH]c3ccccc3c2CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24N2O3S/c1-17-11-13-18(14-12-17)31(28,29)27-16-15-20-19-7-3-5-9-22(19)26-24(20)25(27)21-8-4-6-10-23(21)30-2/h3-14,25-26H,15-16H2,1-2H3
InChIKeyXFTTYOWAKCYBON-UHFFFAOYSA-N
XLogP4.82
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.82
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

(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 71535777
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166353475
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
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239798
2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45174023
2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one
CID 17118340

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 102267222) is 1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccccc1C1c2[nH]c3ccccc3c2CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is XFTTYOWAKCYBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-17-11-13-18(14-12-17)31(28,29)27-16-15-20-19-7-3-5-9-22(19)26-24(20)25(27)21-8-4-6-10-23(21)30-2/h3-14,25-26H,15-16H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 432.55 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 102267222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).