2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol

C22H28N2O3S — CID 49233945

IUPAC2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CN2CCCC2CN2CCc3ccccc32)cc1
InChIInChI=1S/C22H28N2O3S/c1-28(26,27)20-10-8-18(9-11-20)22(25)16-23-13-4-6-19(23)15-24-14-12-17-5-2-3-7-21(17)24/h2-3,5,7-11,19,22,25H,4,6,12-16H2,1H3
InChIKeyPPCWEIHRWDYWNC-UHFFFAOYSA-N
MW400.54 g/mol
LogP2.65
Rot. Bonds6

About 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol

2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 49233945) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
PubChem CID49233945
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CN2CCCC2CN2CCc3ccccc32)cc1
InChIInChI=1S/C22H28N2O3S/c1-28(26,27)20-10-8-18(9-11-20)22(25)16-23-13-4-6-19(23)15-24-14-12-17-5-2-3-7-21(17)24/h2-3,5,7-11,19,22,25H,4,6,12-16H2,1H3
InChIKeyPPCWEIHRWDYWNC-UHFFFAOYSA-N
XLogP2.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol (CID 49233945) is 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol is CS(=O)(=O)c1ccc(C(O)CN2CCCC2CN2CCc3ccccc32)cc1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is PPCWEIHRWDYWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-28(26,27)20-10-8-18(9-11-20)22(25)16-23-13-4-6-19(23)15-24-14-12-17-5-2-3-7-21(17)24/h2-3,5,7-11,19,22,25H,4,6,12-16H2,1H3.
What are the key properties of 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 400.54 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 49233945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).