7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C19H20N2O2S — CID 113089606

IUPAC7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)cc1
InChIInChI=1S/C19H20N2O2S/c1-13-3-6-15(7-4-13)24(22,23)21-10-9-18-17(12-21)16-8-5-14(2)11-19(16)20-18/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyWSIJWBJDMNVOTE-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.53
Rot. Bonds2

About 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 113089606) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID113089606
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)cc1
InChIInChI=1S/C19H20N2O2S/c1-13-3-6-15(7-4-13)24(22,23)21-10-9-18-17(12-21)16-8-5-14(2)11-19(16)20-18/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyWSIJWBJDMNVOTE-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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

2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089629
2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 687265
7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089861
2-naphthalen-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 16582503
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 24602976
8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089299
5-[(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-1,3-dihydroindol-2-one
CID 113089764
2-(5-ethylthiophen-2-yl)sulfonyl-8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089213
2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089358
1-[4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)phenyl]pyrrolidin-2-one
CID 29135603
2-(2-methylphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089586

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 113089606) is 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is Cc1ccc(S(=O)(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)cc1.
What is the InChIKey of 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is WSIJWBJDMNVOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13-3-6-15(7-4-13)24(22,23)21-10-9-18-17(12-21)16-8-5-14(2)11-19(16)20-18/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 340.45 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 113089606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).