2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C22H22ClNO2S — CID 14372504

IUPAC2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCSc1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIInChI=1S/C22H22ClNO2S/c1-27-19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26)
InChIKeyCGSLOOCFBLEGKW-UHFFFAOYSA-N
MW399.94 g/mol
LogP5.96
Rot. Bonds5

About 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 14372504) has the molecular formula C22H22ClNO2S and a molecular weight of 399.94 g/mol. Its IUPAC name is 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID14372504
Molecular FormulaC22H22ClNO2S
Molecular Weight399.94 g/mol
Exact Mass399.11
IUPAC Name2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCSc1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIInChI=1S/C22H22ClNO2S/c1-27-19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26)
InChIKeyCGSLOOCFBLEGKW-UHFFFAOYSA-N
XLogP5.96
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.94
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 14372504) is 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CSc1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3.
What is the InChIKey of 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is CGSLOOCFBLEGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2S/c1-27-19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26).
What are the key properties of 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 399.94 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(4-chlorophenyl)methyl]-8-methylsulfanyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 14372504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).