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

C19H20N2O2S — CID 95988361

IUPAC(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C)cc1
InChIInChI=1S/C19H20N2O2S/c1-13-7-9-15(10-8-13)24(22,23)21-12-11-17-16-5-3-4-6-18(16)20-19(17)14(21)2/h3-10,14,20H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyDBVBVGDXHOFBSE-AWEZNQCLSA-N
MW340.45 g/mol
LogP3.78
Rot. Bonds2

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

(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 95988361) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID95988361
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C)cc1
InChIInChI=1S/C19H20N2O2S/c1-13-7-9-15(10-8-13)24(22,23)21-12-11-17-16-5-3-4-6-18(16)20-19(17)14(21)2/h3-10,14,20H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyDBVBVGDXHOFBSE-AWEZNQCLSA-N
XLogP3.78
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.78
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

N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide
CID 23820201
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
2-(4-tert-butylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 25118876
N-hydroxy-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxamide
CID 25118880
5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
CID 132849999
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 11429334
1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 47287679
1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 71535777
(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one
CID 54170461
(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870624

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 95988361) is (1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C)cc1.
What is the InChIKey of (1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is DBVBVGDXHOFBSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13-7-9-15(10-8-13)24(22,23)21-12-11-17-16-5-3-4-6-18(16)20-19(17)14(21)2/h3-10,14,20H,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 340.45 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 95988361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).