5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide

C22H18F3N3O2 — CID 10549658

IUPAC5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3ccncc3)cc1)CC2
InChIInChI=1S/C22H18F3N3O2/c1-30-20-12-16-8-11-28(19(16)13-18(20)22(23,24)25)21(29)27-17-4-2-14(3-5-17)15-6-9-26-10-7-15/h2-7,9-10,12-13H,8,11H2,1H3,(H,27,29)
InChIKeyZQGJURWSBLKGJD-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.37
Rot. Bonds3

About 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide

5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (PubChem CID 10549658) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
PubChem CID10549658
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3ccncc3)cc1)CC2
InChIInChI=1S/C22H18F3N3O2/c1-30-20-12-16-8-11-28(19(16)13-18(20)22(23,24)25)21(29)27-17-4-2-14(3-5-17)15-6-9-26-10-7-15/h2-7,9-10,12-13H,8,11H2,1H3,(H,27,29)
InChIKeyZQGJURWSBLKGJD-UHFFFAOYSA-N
XLogP5.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (CID 10549658) is 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3ccncc3)cc1)CC2.
What is the InChIKey of 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The InChIKey is ZQGJURWSBLKGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-30-20-12-16-8-11-28(19(16)13-18(20)22(23,24)25)21(29)27-17-4-2-14(3-5-17)15-6-9-26-10-7-15/h2-7,9-10,12-13H,8,11H2,1H3,(H,27,29).
What are the key properties of 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(4-pyridin-4-ylphenyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 10549658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).