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

C26H26F3N3O2 — CID 10528314

IUPACN-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C(C)(C)C)c(-c3cccnc3)c1)CC2
InChIInChI=1S/C26H26F3N3O2/c1-25(2,3)20-8-7-18(13-19(20)17-6-5-10-30-15-17)31-24(33)32-11-9-16-12-23(34-4)21(14-22(16)32)26(27,28)29/h5-8,10,12-15H,9,11H2,1-4H3,(H,31,33)
InChIKeyNDJFLWVVLZIUKK-UHFFFAOYSA-N
MW469.51 g/mol
LogP6.67
Rot. Bonds3

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

N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (PubChem CID 10528314) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
PubChem CID10528314
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC NameN-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C(C)(C)C)c(-c3cccnc3)c1)CC2
InChIInChI=1S/C26H26F3N3O2/c1-25(2,3)20-8-7-18(13-19(20)17-6-5-10-30-15-17)31-24(33)32-11-9-16-12-23(34-4)21(14-22(16)32)26(27,28)29/h5-8,10,12-15H,9,11H2,1-4H3,(H,31,33)
InChIKeyNDJFLWVVLZIUKK-UHFFFAOYSA-N
XLogP6.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (CID 10528314) is N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C(C)(C)C)c(-c3cccnc3)c1)CC2.
What is the InChIKey of N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The InChIKey is NDJFLWVVLZIUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-25(2,3)20-8-7-18(13-19(20)17-6-5-10-30-15-17)31-24(33)32-11-9-16-12-23(34-4)21(14-22(16)32)26(27,28)29/h5-8,10,12-15H,9,11H2,1-4H3,(H,31,33).
What are the key properties of N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 10528314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).