tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

C21H22F3N3O3 — CID 171744116

IUPACtert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)c2cc(C(=O)Nc3cncc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C21H22F3N3O3/c1-12-11-27(19(29)30-20(2,3)4)17-7-13(5-6-16(12)17)18(28)26-15-8-14(9-25-10-15)21(22,23)24/h5-10,12H,11H2,1-4H3,(H,26,28)
InChIKeyXGNXUHCRBWRLCM-UHFFFAOYSA-N
MW421.42 g/mol
LogP5.21
Rot. Bonds2

About tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 171744116) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID171744116
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Nametert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)c2cc(C(=O)Nc3cncc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C21H22F3N3O3/c1-12-11-27(19(29)30-20(2,3)4)17-7-13(5-6-16(12)17)18(28)26-15-8-14(9-25-10-15)21(22,23)24/h5-10,12H,11H2,1-4H3,(H,26,28)
InChIKeyXGNXUHCRBWRLCM-UHFFFAOYSA-N
XLogP5.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate 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

tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164526213
2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526200
4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174184894
N-[5-(2-fluoropropan-2-yl)-3-pyridinyl]-4-methyl-2-(1-methyl-2-oxopiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526243
4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176066
4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176009
N-methyl-3-[3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]pyridine-4-carboxamide
CID 174176081
1-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide
CID 165142606
3-[1-[5-(difluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174175974
3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176167
4-[3-[2-methoxy-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]-N-methylpyridine-2-carboxamide
CID 175983784
4-methyl-3-(1-pyrazolo[1,5-a]pyrimidin-3-ylazetidin-3-yl)oxy-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 170733818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 171744116) is tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)c2cc(C(=O)Nc3cncc(C(F)(F)F)c3)ccc21.
What is the InChIKey of tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is XGNXUHCRBWRLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-12-11-27(19(29)30-20(2,3)4)17-7-13(5-6-16(12)17)18(28)26-15-8-14(9-25-10-15)21(22,23)24/h5-10,12H,11H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 421.42 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 171744116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).