N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid

C26H29F6N3O5 — CID 44534444

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)N2CCc3ccc(OCCC4CCCN4C)cc32)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28F3N3O3.C2HF3O2/c1-29-9-3-4-19(29)8-11-33-20-6-5-16-7-10-30(22(16)15-20)23(31)28-18-12-17(24(25,26)27)13-21(14-18)32-2;3-2(4,5)1(6)7/h5-6,12-15,19H,3-4,7-11H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyBPRWBUBWLBKAPN-UHFFFAOYSA-N
MW577.52 g/mol
LogP5.80
Rot. Bonds6

About N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid

N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44534444) has the molecular formula C26H29F6N3O5 and a molecular weight of 577.52 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44534444
Molecular FormulaC26H29F6N3O5
Molecular Weight577.52 g/mol
Exact Mass577.20
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)N2CCc3ccc(OCCC4CCCN4C)cc32)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28F3N3O3.C2HF3O2/c1-29-9-3-4-19(29)8-11-33-20-6-5-16-7-10-30(22(16)15-20)23(31)28-18-12-17(24(25,26)27)13-21(14-18)32-2;3-2(4,5)1(6)7/h5-6,12-15,19H,3-4,7-11H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyBPRWBUBWLBKAPN-UHFFFAOYSA-N
XLogP5.80
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid (CID 44534444) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(NC(=O)N2CCc3ccc(OCCC4CCCN4C)cc32)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BPRWBUBWLBKAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3.C2HF3O2/c1-29-9-3-4-19(29)8-11-33-20-6-5-16-7-10-30(22(16)15-20)23(31)28-18-12-17(24(25,26)27)13-21(14-18)32-2;3-2(4,5)1(6)7/h5-6,12-15,19H,3-4,7-11H2,1-2H3,(H,28,31);(H,6,7).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.52 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).