1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol

C24H24FN3OS — CID 129309447

IUPAC1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol
SMILESCCSc1ccc2c(c1)N(c1ncc(-c3cc(C(C)O)ccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3OS/c1-3-30-18-5-6-20-22(11-18)28(14-24(20)8-9-24)23-26-12-17(13-27-23)19-10-16(15(2)29)4-7-21(19)25/h4-7,10-13,15,29H,3,8-9,14H2,1-2H3
InChIKeyLOIDICSHDPTYJY-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.63
Rot. Bonds5

About 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol

1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol (PubChem CID 129309447) has the molecular formula C24H24FN3OS and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol
PubChem CID129309447
Molecular FormulaC24H24FN3OS
Molecular Weight421.54 g/mol
Exact Mass421.16
IUPAC Name1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol
SMILESCCSc1ccc2c(c1)N(c1ncc(-c3cc(C(C)O)ccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3OS/c1-3-30-18-5-6-20-22(11-18)28(14-24(20)8-9-24)23-26-12-17(13-27-23)19-10-16(15(2)29)4-7-21(19)25/h4-7,10-13,15,29H,3,8-9,14H2,1-2H3
InChIKeyLOIDICSHDPTYJY-UHFFFAOYSA-N
XLogP5.63
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol?
The IUPAC name of 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol (CID 129309447) is 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol.
What is the SMILES notation for 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol?
The canonical SMILES for 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol is CCSc1ccc2c(c1)N(c1ncc(-c3cc(C(C)O)ccc3F)cn1)CC21CC1.
What is the InChIKey of 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol?
The InChIKey is LOIDICSHDPTYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3OS/c1-3-30-18-5-6-20-22(11-18)28(14-24(20)8-9-24)23-26-12-17(13-27-23)19-10-16(15(2)29)4-7-21(19)25/h4-7,10-13,15,29H,3,8-9,14H2,1-2H3.
What are the key properties of 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol?
1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol has a molecular weight of 421.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(6-ethylsulfanylspiro[2H-indole-3,1'-cyclopropane]-1-yl)pyrimidin-5-yl]-4-fluorophenyl]ethanol is sourced from PubChem (CID 129309447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).