3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid

C23H25NO3S — CID 150192995

IUPAC3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3SCCO)[nH]c2c1
InChIInChI=1S/C23H25NO3S/c25-12-13-28-20-9-5-4-8-18(20)22-21(15-6-2-1-3-7-15)17-11-10-16(23(26)27)14-19(17)24-22/h4-5,8-11,14-15,24-25H,1-3,6-7,12-13H2,(H,26,27)
InChIKeyFNVKQBMHHCNSSX-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.67
Rot. Bonds6

About 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid

3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid (PubChem CID 150192995) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid
PubChem CID150192995
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3SCCO)[nH]c2c1
InChIInChI=1S/C23H25NO3S/c25-12-13-28-20-9-5-4-8-18(20)22-21(15-6-2-1-3-7-15)17-11-10-16(23(26)27)14-19(17)24-22/h4-5,8-11,14-15,24-25H,1-3,6-7,12-13H2,(H,26,27)
InChIKeyFNVKQBMHHCNSSX-UHFFFAOYSA-N
XLogP5.67
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid (CID 150192995) is 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3SCCO)[nH]c2c1.
What is the InChIKey of 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid?
The InChIKey is FNVKQBMHHCNSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c25-12-13-28-20-9-5-4-8-18(20)22-21(15-6-2-1-3-7-15)17-11-10-16(23(26)27)14-19(17)24-22/h4-5,8-11,14-15,24-25H,1-3,6-7,12-13H2,(H,26,27).
What are the key properties of 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid?
3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid has a molecular weight of 395.52 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(2-hydroxyethylsulfanyl)phenyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 150192995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).