1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C33H27F2N3O2 — CID 150307301

IUPAC1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESC=Cc1ccc2c(C(O)(CF)c3ccc4c(cnn4-c4ccc(F)cc4)c3)cn(Cc3ccc(OC)cc3)c2c1
InChIInChI=1S/C33H27F2N3O2/c1-3-22-6-14-29-30(20-37(32(29)16-22)19-23-4-12-28(40-2)13-5-23)33(39,21-34)25-7-15-31-24(17-25)18-36-38(31)27-10-8-26(35)9-11-27/h3-18,20,39H,1,19,21H2,2H3
InChIKeyGKWDZHCTEREJMR-UHFFFAOYSA-N
MW535.59 g/mol
LogP7.02
Rot. Bonds8

About 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 150307301) has the molecular formula C33H27F2N3O2 and a molecular weight of 535.59 g/mol. Its IUPAC name is 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID150307301
Molecular FormulaC33H27F2N3O2
Molecular Weight535.59 g/mol
Exact Mass535.21
IUPAC Name1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESC=Cc1ccc2c(C(O)(CF)c3ccc4c(cnn4-c4ccc(F)cc4)c3)cn(Cc3ccc(OC)cc3)c2c1
InChIInChI=1S/C33H27F2N3O2/c1-3-22-6-14-29-30(20-37(32(29)16-22)19-23-4-12-28(40-2)13-5-23)33(39,21-34)25-7-15-31-24(17-25)18-36-38(31)27-10-8-26(35)9-11-27/h3-18,20,39H,1,19,21H2,2H3
InChIKeyGKWDZHCTEREJMR-UHFFFAOYSA-N
XLogP7.02
TPSA52.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 150307301) is 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is C=Cc1ccc2c(C(O)(CF)c3ccc4c(cnn4-c4ccc(F)cc4)c3)cn(Cc3ccc(OC)cc3)c2c1.
What is the InChIKey of 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is GKWDZHCTEREJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O2/c1-3-22-6-14-29-30(20-37(32(29)16-22)19-23-4-12-28(40-2)13-5-23)33(39,21-34)25-7-15-31-24(17-25)18-36-38(31)27-10-8-26(35)9-11-27/h3-18,20,39H,1,19,21H2,2H3.
What are the key properties of 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 535.59 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethenyl-1-[(4-methoxyphenyl)methyl]indol-3-yl]-2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 150307301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).