3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide

C36H41F3N4O3 — CID 44528529

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
SMILESCCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C36H41F3N4O3/c1-5-24-22-42(4)33-28(24)18-25(19-30(33)43-16-10-15-32(43)45)34(46)41-29(17-23-11-7-6-8-12-23)31(44)21-40-35(2,3)26-13-9-14-27(20-26)36(37,38)39/h6-9,11-14,18-20,22,29,31,40,44H,5,10,15-17,21H2,1-4H3,(H,41,46)/t29-,31+/m0/s1
InChIKeyIQAAGQVGHVNJOR-IGYGKHONSA-N
MW634.74 g/mol
LogP6.11
Rot. Bonds11

About 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (PubChem CID 44528529) has the molecular formula C36H41F3N4O3 and a molecular weight of 634.74 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
PubChem CID44528529
Molecular FormulaC36H41F3N4O3
Molecular Weight634.74 g/mol
Exact Mass634.31
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
SMILESCCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C36H41F3N4O3/c1-5-24-22-42(4)33-28(24)18-25(19-30(33)43-16-10-15-32(43)45)34(46)41-29(17-23-11-7-6-8-12-23)31(44)21-40-35(2,3)26-13-9-14-27(20-26)36(37,38)39/h6-9,11-14,18-20,22,29,31,40,44H,5,10,15-17,21H2,1-4H3,(H,41,46)/t29-,31+/m0/s1
InChIKeyIQAAGQVGHVNJOR-IGYGKHONSA-N
XLogP6.11
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide 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 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (CID 44528529) is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide is CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
The InChIKey is IQAAGQVGHVNJOR-IGYGKHONSA-N. The full InChI is InChI=1S/C36H41F3N4O3/c1-5-24-22-42(4)33-28(24)18-25(19-30(33)43-16-10-15-32(43)45)34(46)41-29(17-23-11-7-6-8-12-23)31(44)21-40-35(2,3)26-13-9-14-27(20-26)36(37,38)39/h6-9,11-14,18-20,22,29,31,40,44H,5,10,15-17,21H2,1-4H3,(H,41,46)/t29-,31+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide has a molecular weight of 634.74 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide is sourced from PubChem (CID 44528529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).