2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile

C14H15ClN2O3S — CID 22573973

IUPAC2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile
SMILESCOCCc1c(S(C)(=O)=O)c2cc(Cl)ccc2n1CC#N
InChIInChI=1S/C14H15ClN2O3S/c1-20-8-5-13-14(21(2,18)19)11-9-10(15)3-4-12(11)17(13)7-6-16/h3-4,9H,5,7-8H2,1-2H3
InChIKeyVPFHLLYVCWEJTO-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.41
Rot. Bonds5

About 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile

2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile (PubChem CID 22573973) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile
PubChem CID22573973
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile
SMILESCOCCc1c(S(C)(=O)=O)c2cc(Cl)ccc2n1CC#N
InChIInChI=1S/C14H15ClN2O3S/c1-20-8-5-13-14(21(2,18)19)11-9-10(15)3-4-12(11)17(13)7-6-16/h3-4,9H,5,7-8H2,1-2H3
InChIKeyVPFHLLYVCWEJTO-UHFFFAOYSA-N
XLogP2.41
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile?
The IUPAC name of 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile (CID 22573973) is 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile is COCCc1c(S(C)(=O)=O)c2cc(Cl)ccc2n1CC#N.
What is the InChIKey of 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile?
The InChIKey is VPFHLLYVCWEJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-20-8-5-13-14(21(2,18)19)11-9-10(15)3-4-12(11)17(13)7-6-16/h3-4,9H,5,7-8H2,1-2H3.
What are the key properties of 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile?
2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile has a molecular weight of 326.81 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile is sourced from PubChem (CID 22573973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).