ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate

C35H35ClF3N3O5 — CID 90963524

IUPACethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC2CCN(CC(O)(c3cn(Cc4ccccc4Cl)c4cc(C#N)ccc34)C(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C35H35ClF3N3O5/c1-3-46-33(43)18-23-9-11-31(32(17-23)45-2)47-26-12-14-41(15-13-26)22-34(44,35(37,38)39)28-21-42(20-25-6-4-5-7-29(25)36)30-16-24(19-40)8-10-27(28)30/h4-11,16-17,21,26,44H,3,12-15,18,20,22H2,1-2H3
InChIKeyGNXOJNVWIXQFKA-UHFFFAOYSA-N
MW670.13 g/mol
LogP6.62
Rot. Bonds11

About ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate

ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate (PubChem CID 90963524) has the molecular formula C35H35ClF3N3O5 and a molecular weight of 670.13 g/mol. Its IUPAC name is ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate
PubChem CID90963524
Molecular FormulaC35H35ClF3N3O5
Molecular Weight670.13 g/mol
Exact Mass669.22
IUPAC Nameethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC2CCN(CC(O)(c3cn(Cc4ccccc4Cl)c4cc(C#N)ccc34)C(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C35H35ClF3N3O5/c1-3-46-33(43)18-23-9-11-31(32(17-23)45-2)47-26-12-14-41(15-13-26)22-34(44,35(37,38)39)28-21-42(20-25-6-4-5-7-29(25)36)30-16-24(19-40)8-10-27(28)30/h4-11,16-17,21,26,44H,3,12-15,18,20,22H2,1-2H3
InChIKeyGNXOJNVWIXQFKA-UHFFFAOYSA-N
XLogP6.62
TPSA96.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.13
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate (CID 90963524) is ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC2CCN(CC(O)(c3cn(Cc4ccccc4Cl)c4cc(C#N)ccc34)C(F)(F)F)CC2)c(OC)c1.
What is the InChIKey of ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate?
The InChIKey is GNXOJNVWIXQFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF3N3O5/c1-3-46-33(43)18-23-9-11-31(32(17-23)45-2)47-26-12-14-41(15-13-26)22-34(44,35(37,38)39)28-21-42(20-25-6-4-5-7-29(25)36)30-16-24(19-40)8-10-27(28)30/h4-11,16-17,21,26,44H,3,12-15,18,20,22H2,1-2H3.
What are the key properties of ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate?
ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate has a molecular weight of 670.13 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-[2-[1-[(2-chlorophenyl)methyl]-6-cyanoindol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3-methoxyphenyl]acetate is sourced from PubChem (CID 90963524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).