ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate

C35H38ClF3N2O5 — CID 59418187

IUPACethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC2CCN(CC(O)(c3cn(Cc4ccccc4)c4cc(Cl)ccc34)C(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C35H38ClF3N2O5/c1-3-45-33(42)14-10-24-9-13-31(32(19-24)44-2)46-27-15-17-40(18-16-27)23-34(43,35(37,38)39)29-22-41(21-25-7-5-4-6-8-25)30-20-26(36)11-12-28(29)30/h4-9,11-13,19-20,22,27,43H,3,10,14-18,21,23H2,1-2H3
InChIKeyLPCUPJRHESCNBZ-UHFFFAOYSA-N
MW659.15 g/mol
LogP7.14
Rot. Bonds12

About ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate

ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate (PubChem CID 59418187) has the molecular formula C35H38ClF3N2O5 and a molecular weight of 659.15 g/mol. Its IUPAC name is ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate
PubChem CID59418187
Molecular FormulaC35H38ClF3N2O5
Molecular Weight659.15 g/mol
Exact Mass658.24
IUPAC Nameethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OC2CCN(CC(O)(c3cn(Cc4ccccc4)c4cc(Cl)ccc34)C(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C35H38ClF3N2O5/c1-3-45-33(42)14-10-24-9-13-31(32(19-24)44-2)46-27-15-17-40(18-16-27)23-34(43,35(37,38)39)29-22-41(21-25-7-5-4-6-8-25)30-20-26(36)11-12-28(29)30/h4-9,11-13,19-20,22,27,43H,3,10,14-18,21,23H2,1-2H3
InChIKeyLPCUPJRHESCNBZ-UHFFFAOYSA-N
XLogP7.14
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.15
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate?
The IUPAC name of ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate (CID 59418187) is ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate is CCOC(=O)CCc1ccc(OC2CCN(CC(O)(c3cn(Cc4ccccc4)c4cc(Cl)ccc34)C(F)(F)F)CC2)c(OC)c1.
What is the InChIKey of ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate?
The InChIKey is LPCUPJRHESCNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF3N2O5/c1-3-45-33(42)14-10-24-9-13-31(32(19-24)44-2)46-27-15-17-40(18-16-27)23-34(43,35(37,38)39)29-22-41(21-25-7-5-4-6-8-25)30-20-26(36)11-12-28(29)30/h4-9,11-13,19-20,22,27,43H,3,10,14-18,21,23H2,1-2H3.
What are the key properties of ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate?
ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate has a molecular weight of 659.15 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-[2-(1-benzyl-6-chloroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]propanoate is sourced from PubChem (CID 59418187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).