tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane

C21H27F3N2O3 — CID 90912333

IUPACtert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1C=CC2(CC1)CN(C(=O)C(F)(F)F)c1ccccc12
InChIInChI=1S/C19H21F3N2O3.C2H6/c1-17(2,3)27-16(26)23-10-8-18(9-11-23)12-24(15(25)19(20,21)22)14-7-5-4-6-13(14)18;1-2/h4-8,10H,9,11-12H2,1-3H3;1-2H3
InChIKeyNMGNKVKANNSKDP-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.01
Rot. Bonds

About tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane

tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane (PubChem CID 90912333) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane
PubChem CID90912333
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Nametert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1C=CC2(CC1)CN(C(=O)C(F)(F)F)c1ccccc12
InChIInChI=1S/C19H21F3N2O3.C2H6/c1-17(2,3)27-16(26)23-10-8-18(9-11-23)12-24(15(25)19(20,21)22)14-7-5-4-6-13(14)18;1-2/h4-8,10H,9,11-12H2,1-3H3;1-2H3
InChIKeyNMGNKVKANNSKDP-UHFFFAOYSA-N
XLogP5.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane with MolForge

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

Launch Full Analysis

Related Compounds

Spiro(cyclopentane-1,3'-indoline), 1'-acetyl-
CID 3039209
1-Acetyl-1'-methylspiro(indoline-3,3'-pyrrolidine)
CID 3048936
tert-butyl N-(2-(2,3-dihydro-1H-indol-3-yl)ethyl)carbamate
CID 394091
Tert-butyl 5-fluoro-2-oxo-1,2-dihydrospiro(indole-3,4'-piperidine)-1'-carboxylate
CID 45789695
tert-Butyl indoline-1-carboxylate
CID 3663954
1-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2082431
2,2,2-Trifluoro-1-indolinylethan-1-one
CID 4405542
1-[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 16319744
1-Acetyl-3,3-dimethylindoline
CID 10888721
1-spiro[2H-indole-3,1'-cyclopropane]-1-ylethanone
CID 16748776
1-(2,3,3-Trimethylindolin-1-yl)ethanone
CID 90643765
1-spiro[2H-indole-3,1'-cyclobutane]-1-ylethanone
CID 118668748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane?
The IUPAC name of tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane (CID 90912333) is tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1C=CC2(CC1)CN(C(=O)C(F)(F)F)c1ccccc12.
What is the InChIKey of tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane?
The InChIKey is NMGNKVKANNSKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3.C2H6/c1-17(2,3)27-16(26)23-10-8-18(9-11-23)12-24(15(25)19(20,21)22)14-7-5-4-6-13(14)18;1-2/h4-8,10H,9,11-12H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane?
tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane has a molecular weight of 412.45 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-(2,2,2-trifluoroacetyl)spiro[2,3-dihydropyridine-4,3'-2H-indole]-1-carboxylate;ethane is sourced from PubChem (CID 90912333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).