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

C21H24N2O3S — CID 113089629

IUPAC2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)cc1C
InChIInChI=1S/C21H24N2O3S/c1-13-5-6-16-17-12-23(8-7-18(17)22-19(16)9-13)27(24,25)21-11-14(2)20(26-4)10-15(21)3/h5-6,9-11,22H,7-8,12H2,1-4H3
InChIKeyHHDNXGPUOGUJST-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.85
Rot. Bonds3

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

2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 113089629) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID113089629
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)cc1C
InChIInChI=1S/C21H24N2O3S/c1-13-5-6-16-17-12-23(8-7-18(17)22-19(16)9-13)27(24,25)21-11-14(2)20(26-4)10-15(21)3/h5-6,9-11,22H,7-8,12H2,1-4H3
InChIKeyHHDNXGPUOGUJST-UHFFFAOYSA-N
XLogP3.85
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.85
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

7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089861
7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089606
2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089358
8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089299
(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557
2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 687265
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708150
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
8-methoxy-2-(5-methylthiophen-2-yl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089370
3-(3,4-dimethoxyphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 113089580
2-(5-ethylthiophen-2-yl)sulfonyl-8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089213
3-(4-chlorophenyl)-5-(2-methoxy-5-methylphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 108780248

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 113089629) is 2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is COc1cc(C)c(S(=O)(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)cc1C.
What is the InChIKey of 2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is HHDNXGPUOGUJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-13-5-6-16-17-12-23(8-7-18(17)22-19(16)9-13)27(24,25)21-11-14(2)20(26-4)10-15(21)3/h5-6,9-11,22H,7-8,12H2,1-4H3.
What are the key properties of 2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 384.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 113089629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).