9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole

C20H20ClNOS — CID 78018133

IUPAC9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole
SMILESCS(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)CCCC3
InChIInChI=1S/C20H20ClNOS/c1-24(23)19-8-4-6-17-16-5-2-3-7-18(16)22(20(17)19)13-14-9-11-15(21)12-10-14/h4,6,8-12H,2-3,5,7,13H2,1H3
InChIKeyNQKMVQCBNKRBAO-UHFFFAOYSA-N
MW357.91 g/mol
LogP4.96
Rot. Bonds3

About 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole

9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole (PubChem CID 78018133) has the molecular formula C20H20ClNOS and a molecular weight of 357.91 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

Compound Name9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole
PubChem CID78018133
Molecular FormulaC20H20ClNOS
Molecular Weight357.91 g/mol
Exact Mass357.10
IUPAC Name9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole
SMILESCS(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)CCCC3
InChIInChI=1S/C20H20ClNOS/c1-24(23)19-8-4-6-17-16-5-2-3-7-18(16)22(20(17)19)13-14-9-11-15(21)12-10-14/h4,6,8-12H,2-3,5,7,13H2,1H3
InChIKeyNQKMVQCBNKRBAO-UHFFFAOYSA-N
XLogP4.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,4-tetrahydrocarbazole
CID 56623019
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10405518
2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
CID 53314803
1-benzyl-3-ethyl-4,5,6,7-tetrahydroindole
CID 15438946
5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 44564616
9-[(4-chlorophenyl)methyl]-1-ethyl-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazole
CID 71145961
9-(4-chlorophenyl)-1,2,3,4-tetrahydrocarbazole
CID 812920
11-ethyl-7,8,9,10-tetrahydrobenzo[a]carbazole
CID 130355396
9-[(4-chlorophenyl)methyl]carbazole
CID 15206746
1-benzyl-4-(2-methylnaphthalen-1-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 101473083
10-(4-chlorophenyl)-1,2,3,4-tetrahydroacridin-9-one
CID 165354564
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 30726611

Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole?
The IUPAC name of 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole (CID 78018133) is 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole.
What is the SMILES notation for 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole?
The canonical SMILES for 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole is CS(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)CCCC3.
What is the InChIKey of 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole?
The InChIKey is NQKMVQCBNKRBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNOS/c1-24(23)19-8-4-6-17-16-5-2-3-7-18(16)22(20(17)19)13-14-9-11-15(21)12-10-14/h4,6,8-12H,2-3,5,7,13H2,1H3.
What are the key properties of 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole?
9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole has a molecular weight of 357.91 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)methyl]-8-methylsulfinyl-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 78018133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).