2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone

C39H39ClF3N3O2S — CID 91409427

IUPAC2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone
SMILESO=C(Cn1ccc2c(OCCC(CC(c3ccccc3)c3ccccc3)NCc3cccc(C(F)(F)F)c3Cl)cccc21)N1CCSCC1
InChIInChI=1S/C39H39ClF3N3O2S/c40-38-30(13-7-14-34(38)39(41,42)43)26-44-31(25-33(28-9-3-1-4-10-28)29-11-5-2-6-12-29)18-22-48-36-16-8-15-35-32(36)17-19-46(35)27-37(47)45-20-23-49-24-21-45/h1-17,19,31,33,44H,18,20-27H2
InChIKeyKDZVQYAWWXBMOS-UHFFFAOYSA-N
MW706.27 g/mol
LogP9.04
Rot. Bonds13

About 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone

2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 91409427) has the molecular formula C39H39ClF3N3O2S and a molecular weight of 706.27 g/mol. Its IUPAC name is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone
PubChem CID91409427
Molecular FormulaC39H39ClF3N3O2S
Molecular Weight706.27 g/mol
Exact Mass705.24
IUPAC Name2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone
SMILESO=C(Cn1ccc2c(OCCC(CC(c3ccccc3)c3ccccc3)NCc3cccc(C(F)(F)F)c3Cl)cccc21)N1CCSCC1
InChIInChI=1S/C39H39ClF3N3O2S/c40-38-30(13-7-14-34(38)39(41,42)43)26-44-31(25-33(28-9-3-1-4-10-28)29-11-5-2-6-12-29)18-22-48-36-16-8-15-35-32(36)17-19-46(35)27-37(47)45-20-23-49-24-21-45/h1-17,19,31,33,44H,18,20-27H2
InChIKeyKDZVQYAWWXBMOS-UHFFFAOYSA-N
XLogP9.04
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.27
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone 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 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone (CID 91409427) is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone is O=C(Cn1ccc2c(OCCC(CC(c3ccccc3)c3ccccc3)NCc3cccc(C(F)(F)F)c3Cl)cccc21)N1CCSCC1.
What is the InChIKey of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is KDZVQYAWWXBMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF3N3O2S/c40-38-30(13-7-14-34(38)39(41,42)43)26-44-31(25-33(28-9-3-1-4-10-28)29-11-5-2-6-12-29)18-22-48-36-16-8-15-35-32(36)17-19-46(35)27-37(47)45-20-23-49-24-21-45/h1-17,19,31,33,44H,18,20-27H2.
What are the key properties of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone?
2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 706.27 g/mol, XLogP of 9.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5,5-diphenylpentoxy]indol-1-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 91409427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).