2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C20H22N2O3S — CID 113090014

IUPAC2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(n(C)c4ccccc34)C2)cc1C
InChIInChI=1S/C20H22N2O3S/c1-14-12-15(8-9-20(14)25-3)26(23,24)22-11-10-17-16-6-4-5-7-18(16)21(2)19(17)13-22/h4-9,12H,10-11,13H2,1-3H3
InChIKeyPRDHGTAVSPWAHS-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.24
Rot. Bonds3

About 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole

2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 113090014) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID113090014
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(n(C)c4ccccc34)C2)cc1C
InChIInChI=1S/C20H22N2O3S/c1-14-12-15(8-9-20(14)25-3)26(23,24)22-11-10-17-16-6-4-5-7-18(16)21(2)19(17)13-22/h4-9,12H,10-11,13H2,1-3H3
InChIKeyPRDHGTAVSPWAHS-UHFFFAOYSA-N
XLogP3.24
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxy-3-methylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708141
1-ethyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-ium
CID 6957248
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
2-[1-(4-methoxy-3-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153674
1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 113074863
1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-amine
CID 28804121
3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidine
CID 110740054
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 37498592
6-(4-methoxy-3-methylphenyl)sulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 68847177
1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 113078159

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 113090014) is 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole is COc1ccc(S(=O)(=O)N2CCc3c(n(C)c4ccccc34)C2)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is PRDHGTAVSPWAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14-12-15(8-9-20(14)25-3)26(23,24)22-11-10-17-16-6-4-5-7-18(16)21(2)19(17)13-22/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 370.47 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 113090014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).