1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol

C21H23FN2O2S — CID 176573471

IUPAC1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol
SMILESCCSc1ccc(N2CCC(O)C2)c(-c2[nH]c3c(OC)cccc3c2F)c1
InChIInChI=1S/C21H23FN2O2S/c1-3-27-14-7-8-17(24-10-9-13(25)12-24)16(11-14)21-19(22)15-5-4-6-18(26-2)20(15)23-21/h4-8,11,13,23,25H,3,9-10,12H2,1-2H3
InChIKeyANESONTUCCLEHA-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.67
Rot. Bonds5

About 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol

1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol (PubChem CID 176573471) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol
PubChem CID176573471
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol
SMILESCCSc1ccc(N2CCC(O)C2)c(-c2[nH]c3c(OC)cccc3c2F)c1
InChIInChI=1S/C21H23FN2O2S/c1-3-27-14-7-8-17(24-10-9-13(25)12-24)16(11-14)21-19(22)15-5-4-6-18(26-2)20(15)23-21/h4-8,11,13,23,25H,3,9-10,12H2,1-2H3
InChIKeyANESONTUCCLEHA-UHFFFAOYSA-N
XLogP4.67
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol (CID 176573471) is 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol is CCSc1ccc(N2CCC(O)C2)c(-c2[nH]c3c(OC)cccc3c2F)c1.
What is the InChIKey of 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
The InChIKey is ANESONTUCCLEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-3-27-14-7-8-17(24-10-9-13(25)12-24)16(11-14)21-19(22)15-5-4-6-18(26-2)20(15)23-21/h4-8,11,13,23,25H,3,9-10,12H2,1-2H3.
What are the key properties of 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol has a molecular weight of 386.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 176573471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).