tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate

C31H33F3N2O4S — CID 89208890

IUPACtert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(C=O)CC(=O)N1CCc2cc(CCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C31H33F3N2O4S/c1-30(2,3)40-28(39)14-15-35(20-37)19-27(38)36-16-13-23-17-21(10-12-26(23)36)9-11-24-18-25(22-7-5-4-6-8-22)29(41-24)31(32,33)34/h4-8,10,12,17-18,20H,9,11,13-16,19H2,1-3H3
InChIKeyBUPHUDVWAOOHLZ-UHFFFAOYSA-N
MW586.68 g/mol
LogP6.30
Rot. Bonds10

About tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate

tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (PubChem CID 89208890) has the molecular formula C31H33F3N2O4S and a molecular weight of 586.68 g/mol. Its IUPAC name is tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
PubChem CID89208890
Molecular FormulaC31H33F3N2O4S
Molecular Weight586.68 g/mol
Exact Mass586.21
IUPAC Nametert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(C=O)CC(=O)N1CCc2cc(CCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C31H33F3N2O4S/c1-30(2,3)40-28(39)14-15-35(20-37)19-27(38)36-16-13-23-17-21(10-12-26(23)36)9-11-24-18-25(22-7-5-4-6-8-22)29(41-24)31(32,33)34/h4-8,10,12,17-18,20H,9,11,13-16,19H2,1-3H3
InChIKeyBUPHUDVWAOOHLZ-UHFFFAOYSA-N
XLogP6.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]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 tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (CID 89208890) is tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is CC(C)(C)OC(=O)CCN(C=O)CC(=O)N1CCc2cc(CCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?
The InChIKey is BUPHUDVWAOOHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O4S/c1-30(2,3)40-28(39)14-15-35(20-37)19-27(38)36-16-13-23-17-21(10-12-26(23)36)9-11-24-18-25(22-7-5-4-6-8-22)29(41-24)31(32,33)34/h4-8,10,12,17-18,20H,9,11,13-16,19H2,1-3H3.
What are the key properties of tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?
tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate has a molecular weight of 586.68 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is sourced from PubChem (CID 89208890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).