[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone

C21H16F3N3O2 — CID 70083791

IUPAC[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)c1cccc(-c3cncnc3)c1)CC2
InChIInChI=1S/C21H16F3N3O2/c1-29-19-8-14-5-6-27(18(14)9-17(19)21(22,23)24)20(28)15-4-2-3-13(7-15)16-10-25-12-26-11-16/h2-4,7-12H,5-6H2,1H3
InChIKeyIVJYFVVOORMMDI-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.37
Rot. Bonds3

About [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone

[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone (PubChem CID 70083791) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone.

Molecular Properties

Compound Name[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone
PubChem CID70083791
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)c1cccc(-c3cncnc3)c1)CC2
InChIInChI=1S/C21H16F3N3O2/c1-29-19-8-14-5-6-27(18(14)9-17(19)21(22,23)24)20(28)15-4-2-3-13(7-15)16-10-25-12-26-11-16/h2-4,7-12H,5-6H2,1H3
InChIKeyIVJYFVVOORMMDI-UHFFFAOYSA-N
XLogP4.37
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-N-(5-phenyl-3-pyridinyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10835537
5-methoxy-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 71458824
2-deuterio-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175813762
N-(3-fluoro-4-methoxy-5-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 18005147
5-methoxy-N-phenyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10640590
5-methoxy-N-[3-(2-methyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10550406
5-methoxy-N-phenyl-N-(pyridin-4-ylsulfonylmethyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 57183557
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
N-[3-(dimethylamino)-2-ethoxyphenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 67595367
5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 90771545
(3,4-dimethoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840202
(3-methoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840032

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone?
The IUPAC name of [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone (CID 70083791) is [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone.
What is the SMILES notation for [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone?
The canonical SMILES for [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone is COc1cc2c(cc1C(F)(F)F)N(C(=O)c1cccc(-c3cncnc3)c1)CC2.
What is the InChIKey of [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone?
The InChIKey is IVJYFVVOORMMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-29-19-8-14-5-6-27(18(14)9-17(19)21(22,23)24)20(28)15-4-2-3-13(7-15)16-10-25-12-26-11-16/h2-4,7-12H,5-6H2,1H3.
What are the key properties of [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone?
[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone has a molecular weight of 399.37 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone is sourced from PubChem (CID 70083791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).