1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone

C24H27ClN2O4S — CID 58132323

IUPAC1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone
SMILESCOc1ncccc1-c1c(C(=O)CS(C)(=O)=O)n(CC2CCCCC2)c2ccc(Cl)cc12
InChIInChI=1S/C24H27ClN2O4S/c1-31-24-18(9-6-12-26-24)22-19-13-17(25)10-11-20(19)27(14-16-7-4-3-5-8-16)23(22)21(28)15-32(2,29)30/h6,9-13,16H,3-5,7-8,14-15H2,1-2H3
InChIKeySTBAUYGKRVWGQT-UHFFFAOYSA-N
MW475.01 g/mol
LogP5.17
Rot. Bonds7

About 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone

1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone (PubChem CID 58132323) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone
PubChem CID58132323
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC Name1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone
SMILESCOc1ncccc1-c1c(C(=O)CS(C)(=O)=O)n(CC2CCCCC2)c2ccc(Cl)cc12
InChIInChI=1S/C24H27ClN2O4S/c1-31-24-18(9-6-12-26-24)22-19-13-17(25)10-11-20(19)27(14-16-7-4-3-5-8-16)23(22)21(28)15-32(2,29)30/h6,9-13,16H,3-5,7-8,14-15H2,1-2H3
InChIKeySTBAUYGKRVWGQT-UHFFFAOYSA-N
XLogP5.17
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone (CID 58132323) is 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone is COc1ncccc1-c1c(C(=O)CS(C)(=O)=O)n(CC2CCCCC2)c2ccc(Cl)cc12.
What is the InChIKey of 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone?
The InChIKey is STBAUYGKRVWGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-31-24-18(9-6-12-26-24)22-19-13-17(25)10-11-20(19)27(14-16-7-4-3-5-8-16)23(22)21(28)15-32(2,29)30/h6,9-13,16H,3-5,7-8,14-15H2,1-2H3.
What are the key properties of 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone?
1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone has a molecular weight of 475.01 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(cyclohexylmethyl)-3-(2-methoxy-3-pyridinyl)indol-2-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 58132323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).