2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole

C20H22N2O3S — CID 113089358

IUPAC2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc(C)cc1C)CC3
InChIInChI=1S/C20H22N2O3S/c1-13-4-7-20(14(2)10-13)26(23,24)22-9-8-19-17(12-22)16-11-15(25-3)5-6-18(16)21-19/h4-7,10-11,21H,8-9,12H2,1-3H3
InChIKeySRODWFXFYQKBSR-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.54
Rot. Bonds3

About 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 113089358) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID113089358
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc(C)cc1C)CC3
InChIInChI=1S/C20H22N2O3S/c1-13-4-7-20(14(2)10-13)26(23,24)22-9-8-19-17(12-22)16-11-15(25-3)5-6-18(16)21-19/h4-7,10-11,21H,8-9,12H2,1-3H3
InChIKeySRODWFXFYQKBSR-UHFFFAOYSA-N
XLogP3.54
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.54
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

8-methoxy-2-(5-methylthiophen-2-yl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089370
8-methoxy-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089353
2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089629
8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089299
5-[(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-1,3-dihydroindol-2-one
CID 113089377
7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089861
2-(5-ethylthiophen-2-yl)sulfonyl-8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089213
7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089606
4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 113090263
2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090234
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 113089358) is 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole is COc1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc(C)cc1C)CC3.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is SRODWFXFYQKBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-4-7-20(14(2)10-13)26(23,24)22-9-8-19-17(12-22)16-11-15(25-3)5-6-18(16)21-19/h4-7,10-11,21H,8-9,12H2,1-3H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 370.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 113089358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).