methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate

C23H19F3N2O2 — CID 122653431

IUPACmethyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CCN2c1cccc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H19F3N2O2/c1-30-22(29)19-8-4-9-20-18(19)11-12-28(20)21-10-3-7-17(27-21)14-15-5-2-6-16(13-15)23(24,25)26/h2-10,13H,11-12,14H2,1H3
InChIKeyFCZBXDLEVHFOKV-UHFFFAOYSA-N
MW412.41 g/mol
LogP5.17
Rot. Bonds4

About methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate

methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate (PubChem CID 122653431) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate
PubChem CID122653431
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Namemethyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CCN2c1cccc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H19F3N2O2/c1-30-22(29)19-8-4-9-20-18(19)11-12-28(20)21-10-3-7-17(27-21)14-15-5-2-6-16(13-15)23(24,25)26/h2-10,13H,11-12,14H2,1H3
InChIKeyFCZBXDLEVHFOKV-UHFFFAOYSA-N
XLogP5.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide
CID 145181564
N-(2-hydroxyethyl)-1-[6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162663893
1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide
CID 122653504
1-propanoyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-4-carboxamide
CID 53159942
N-(2-hydroxyethyl)-1-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162659193
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate
CID 174214827
2-chloro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidine;2-(2-chloropyrimidin-4-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;1-[4-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-2-yl]-2,3-dihydroindole-4-carboxylic acid;1-[1-[4-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-2-yl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one;2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;methyl 1-[4-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-2-yl]-2,3-dihydroindole-4-carboxylate
CID 165017532
N-(2-fluoroethyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 122653710
methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate
CID 89003521
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
CID 67992519

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate (CID 122653431) is methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate is COC(=O)c1cccc2c1CCN2c1cccc(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate?
The InChIKey is FCZBXDLEVHFOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c1-30-22(29)19-8-4-9-20-18(19)11-12-28(20)21-10-3-7-17(27-21)14-15-5-2-6-16(13-15)23(24,25)26/h2-10,13H,11-12,14H2,1H3.
What are the key properties of methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate?
methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 122653431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).