ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate

C28H29F4N3O3 — CID 171078100

IUPACethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(Oc2ccc(F)c(-c3ncc(C(C)CCC(C)(F)F)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C28H29F4N3O3/c1-4-37-25(36)8-6-19-18-10-12-33-23(18)14-22(30)26(19)38-17-5-7-21(29)20(13-17)27-34-15-24(35-27)16(2)9-11-28(3,31)32/h5,7,10,12-16,33H,4,6,8-9,11H2,1-3H3,(H,34,35)
InChIKeyTWJWWMOQHBBWRV-UHFFFAOYSA-N
MW531.55 g/mol
LogP7.66
Rot. Bonds11

About ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate

ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate (PubChem CID 171078100) has the molecular formula C28H29F4N3O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate
PubChem CID171078100
Molecular FormulaC28H29F4N3O3
Molecular Weight531.55 g/mol
Exact Mass531.21
IUPAC Nameethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate
SMILESCCOC(=O)CCc1c(Oc2ccc(F)c(-c3ncc(C(C)CCC(C)(F)F)[nH]3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C28H29F4N3O3/c1-4-37-25(36)8-6-19-18-10-12-33-23(18)14-22(30)26(19)38-17-5-7-21(29)20(13-17)27-34-15-24(35-27)16(2)9-11-28(3,31)32/h5,7,10,12-16,33H,4,6,8-9,11H2,1-3H3,(H,34,35)
InChIKeyTWJWWMOQHBBWRV-UHFFFAOYSA-N
XLogP7.66
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate?
The IUPAC name of ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate (CID 171078100) is ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate is CCOC(=O)CCc1c(Oc2ccc(F)c(-c3ncc(C(C)CCC(C)(F)F)[nH]3)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate?
The InChIKey is TWJWWMOQHBBWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O3/c1-4-37-25(36)8-6-19-18-10-12-33-23(18)14-22(30)26(19)38-17-5-7-21(29)20(13-17)27-34-15-24(35-27)16(2)9-11-28(3,31)32/h5,7,10,12-16,33H,4,6,8-9,11H2,1-3H3,(H,34,35).
What are the key properties of ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate?
ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate has a molecular weight of 531.55 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate is sourced from PubChem (CID 171078100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).