ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate

C31H27F2N3O4 — CID 175573862

IUPACethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1cccc(C(C)(O)c2cnc(-c3cccc(Oc4c(F)cc5[nH]ccc5c4F)c3)[nH]2)c1
InChIInChI=1S/C31H27F2N3O4/c1-3-39-30(37)23-14-22(23)17-6-4-8-19(12-17)31(2,38)26-16-35-29(36-26)18-7-5-9-20(13-18)40-28-24(32)15-25-21(27(28)33)10-11-34-25/h4-13,15-16,22-23,34,38H,3,14H2,1-2H3,(H,35,36)
InChIKeyFZLPKQAXWUSHPS-UHFFFAOYSA-N
MW543.57 g/mol
LogP6.55
Rot. Bonds8

About ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate

ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 175573862) has the molecular formula C31H27F2N3O4 and a molecular weight of 543.57 g/mol. Its IUPAC name is ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate
PubChem CID175573862
Molecular FormulaC31H27F2N3O4
Molecular Weight543.57 g/mol
Exact Mass543.20
IUPAC Nameethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1cccc(C(C)(O)c2cnc(-c3cccc(Oc4c(F)cc5[nH]ccc5c4F)c3)[nH]2)c1
InChIInChI=1S/C31H27F2N3O4/c1-3-39-30(37)23-14-22(23)17-6-4-8-19(12-17)31(2,38)26-16-35-29(36-26)18-7-5-9-20(13-18)40-28-24(32)15-25-21(27(28)33)10-11-34-25/h4-13,15-16,22-23,34,38H,3,14H2,1-2H3,(H,35,36)
InChIKeyFZLPKQAXWUSHPS-UHFFFAOYSA-N
XLogP6.55
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-{[(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-7-[5-(2-naphthyl)-1H-imidazol-2-yl]heptanoic acid
CID 44574065
2,2-dimethyl-3-[1-[[3-(1H-pyrrol-2-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanoic acid
CID 90415683
(2S)-3-(1H-imidazol-4-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
CID 44569134
(2S)-3-(1H-imidazol-4-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-6-(4-methoxyphenyl)-4-oxo-hexanoyl]amino]propanoic acid
CID 44569135
N-[(1S)-2-(3,5-difluorophenyl)-1-[1-(4-methoxyphenyl)imidazol-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 76284829
N-[(1R)-2-(3,5-difluorophenyl)-1-[1-(4-methoxyphenyl)imidazol-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 90281346
3-[4-(4-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-imidazol-5-yl]-1H-indole
CID 9869812
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)decyl]acetamide;2,2,2-trifluoroacetic acid
CID 11505512
N-[(1S)-1-(5-cyclohexyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 11621467
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid
CID 11657528
N-[(1S)-7-cyclopropyl-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)heptyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 11685960
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid
CID 11700058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate (CID 175573862) is ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1cccc(C(C)(O)c2cnc(-c3cccc(Oc4c(F)cc5[nH]ccc5c4F)c3)[nH]2)c1.
What is the InChIKey of ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is FZLPKQAXWUSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O4/c1-3-39-30(37)23-14-22(23)17-6-4-8-19(12-17)31(2,38)26-16-35-29(36-26)18-7-5-9-20(13-18)40-28-24(32)15-25-21(27(28)33)10-11-34-25/h4-13,15-16,22-23,34,38H,3,14H2,1-2H3,(H,35,36).
What are the key properties of ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate?
ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 543.57 g/mol, XLogP of 6.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-[2-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 175573862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).