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

C19H19ClN2O3S — CID 113089861

IUPAC7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCc2[nH]c3cc(Cl)ccc3c2C1
InChIInChI=1S/C19H19ClN2O3S/c1-12-3-6-18(25-2)19(9-12)26(23,24)22-8-7-16-15(11-22)14-5-4-13(20)10-17(14)21-16/h3-6,9-10,21H,7-8,11H2,1-2H3
InChIKeyQOLOCPUHIYZXJE-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.89
Rot. Bonds3

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

7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 113089861) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID113089861
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCc2[nH]c3cc(Cl)ccc3c2C1
InChIInChI=1S/C19H19ClN2O3S/c1-12-3-6-18(25-2)19(9-12)26(23,24)22-8-7-16-15(11-22)14-5-4-13(20)10-17(14)21-16/h3-6,9-10,21H,7-8,11H2,1-2H3
InChIKeyQOLOCPUHIYZXJE-UHFFFAOYSA-N
XLogP3.89
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.89
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

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
3-(4-chlorophenyl)-5-(2-methoxy-5-methylphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 108780248
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
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone
CID 113089802
1-(4-chloro-2-methylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113076822
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
6-methoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110726130
(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557
3-(4-fluorophenyl)-5-(2-methoxy-5-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine
CID 108780466

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 113089861) is 7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is COc1ccc(C)cc1S(=O)(=O)N1CCc2[nH]c3cc(Cl)ccc3c2C1.
What is the InChIKey of 7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is QOLOCPUHIYZXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-12-3-6-18(25-2)19(9-12)26(23,24)22-8-7-16-15(11-22)14-5-4-13(20)10-17(14)21-16/h3-6,9-10,21H,7-8,11H2,1-2H3.
What are the key properties of 7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 390.89 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 113089861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).