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

C19H19ClN2O2S — CID 113089299

IUPAC8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)c1
InChIInChI=1S/C19H19ClN2O2S/c1-12-3-4-13(2)19(9-12)25(23,24)22-8-7-18-16(11-22)15-10-14(20)5-6-17(15)21-18/h3-6,9-10,21H,7-8,11H2,1-2H3
InChIKeyTUCYOCWZMNQLIE-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.19
Rot. Bonds2

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

8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 113089299) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is 8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID113089299
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)c1
InChIInChI=1S/C19H19ClN2O2S/c1-12-3-4-13(2)19(9-12)25(23,24)22-8-7-18-16(11-22)15-10-14(20)5-6-17(15)21-18/h3-6,9-10,21H,7-8,11H2,1-2H3
InChIKeyTUCYOCWZMNQLIE-UHFFFAOYSA-N
XLogP4.19
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.19
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

7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089861
2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089358
2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089291
2-(4-methoxy-2,5-dimethylphenyl)sulfonyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089629
7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089606
2-(5-ethylthiophen-2-yl)sulfonyl-8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089213
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55931181
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
1-(2,4-dichlorophenyl)-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113080251
2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 3854141
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 113089299) is 8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is Cc1ccc(C)c(S(=O)(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)c1.
What is the InChIKey of 8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is TUCYOCWZMNQLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-12-3-4-13(2)19(9-12)25(23,24)22-8-7-18-16(11-22)15-10-14(20)5-6-17(15)21-18/h3-6,9-10,21H,7-8,11H2,1-2H3.
What are the key properties of 8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 374.89 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 113089299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).