3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one

C23H26F3N3O — CID 91213381

IUPAC3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
SMILESCCCCN(CC)c1ccc(/N=C/C2C(=O)Nc3cccc(C)c32)cc1C(F)(F)F
InChIInChI=1S/C23H26F3N3O/c1-4-6-12-29(5-2)20-11-10-16(13-18(20)23(24,25)26)27-14-17-21-15(3)8-7-9-19(21)28-22(17)30/h7-11,13-14,17H,4-6,12H2,1-3H3,(H,28,30)/b27-14+
InChIKeyAFVVMZXMQLQIEN-MZJWZYIUSA-N
MW417.48 g/mol
LogP6.08
Rot. Bonds7

About 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one

3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one (PubChem CID 91213381) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
PubChem CID91213381
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
SMILESCCCCN(CC)c1ccc(/N=C/C2C(=O)Nc3cccc(C)c32)cc1C(F)(F)F
InChIInChI=1S/C23H26F3N3O/c1-4-6-12-29(5-2)20-11-10-16(13-18(20)23(24,25)26)27-14-17-21-15(3)8-7-9-19(21)28-22(17)30/h7-11,13-14,17H,4-6,12H2,1-3H3,(H,28,30)/b27-14+
InChIKeyAFVVMZXMQLQIEN-MZJWZYIUSA-N
XLogP6.08
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one (CID 91213381) is 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one is CCCCN(CC)c1ccc(/N=C/C2C(=O)Nc3cccc(C)c32)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
The InChIKey is AFVVMZXMQLQIEN-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-4-6-12-29(5-2)20-11-10-16(13-18(20)23(24,25)26)27-14-17-21-15(3)8-7-9-19(21)28-22(17)30/h7-11,13-14,17H,4-6,12H2,1-3H3,(H,28,30)/b27-14+.
What are the key properties of 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one?
3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one has a molecular weight of 417.48 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 91213381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).