methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate

C23H17F2NO4 — CID 172643275

IUPACmethyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate
SMILESCOC(=O)c1coc(-c2ccc3[nH]cc(C(=C(F)F)c4ccc(OC)cc4)c3c2)c1
InChIInChI=1S/C23H17F2NO4/c1-28-16-6-3-13(4-7-16)21(22(24)25)18-11-26-19-8-5-14(9-17(18)19)20-10-15(12-30-20)23(27)29-2/h3-12,26H,1-2H3
InChIKeyJHVZQFHOHLQHKQ-UHFFFAOYSA-N
MW409.39 g/mol
LogP5.88
Rot. Bonds5

About methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate

methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate (PubChem CID 172643275) has the molecular formula C23H17F2NO4 and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate
PubChem CID172643275
Molecular FormulaC23H17F2NO4
Molecular Weight409.39 g/mol
Exact Mass409.11
IUPAC Namemethyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate
SMILESCOC(=O)c1coc(-c2ccc3[nH]cc(C(=C(F)F)c4ccc(OC)cc4)c3c2)c1
InChIInChI=1S/C23H17F2NO4/c1-28-16-6-3-13(4-7-16)21(22(24)25)18-11-26-19-8-5-14(9-17(18)19)20-10-15(12-30-20)23(27)29-2/h3-12,26H,1-2H3
InChIKeyJHVZQFHOHLQHKQ-UHFFFAOYSA-N
XLogP5.88
TPSA64.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate with MolForge

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Related Compounds

5-fluoro-3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11188108
3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11245732
6-fluoro-3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11452107
5-fluoro-3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11474777
2-(furan-2-yl)-1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)ethanone
CID 86728606
3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
CID 46231492
2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 52950202
2-(1H-indol-3-yl)-N-[[5-(3-propan-2-yloxyphenyl)furan-2-yl]methyl]ethanamine
CID 155562063
2-Furan-2-YL-2-(1H-indol-3-YL)-ethylamine acetate
CID 24746779
3-[furan-2-yl(1H-indol-3-yl)methyl]-1H-indole
CID 11370382
4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid
CID 90421797
4,6-difluoro-5-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid
CID 90421807

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate?
The IUPAC name of methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate (CID 172643275) is methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate is COC(=O)c1coc(-c2ccc3[nH]cc(C(=C(F)F)c4ccc(OC)cc4)c3c2)c1.
What is the InChIKey of methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate?
The InChIKey is JHVZQFHOHLQHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO4/c1-28-16-6-3-13(4-7-16)21(22(24)25)18-11-26-19-8-5-14(9-17(18)19)20-10-15(12-30-20)23(27)29-2/h3-12,26H,1-2H3.
What are the key properties of methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate?
methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2,2-difluoro-1-(4-methoxyphenyl)ethenyl]-1H-indol-5-yl]furan-3-carboxylate is sourced from PubChem (CID 172643275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).