2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine

C27H29F3N2O2 — CID 3488381

IUPAC2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine
SMILESCON=C1CC(C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O2/c1-17-14-23(31-33-5)22-16-24(18-6-8-19(9-7-18)26(2,3)4)32(25(22)15-17)20-10-12-21(13-11-20)34-27(28,29)30/h6-13,16-17H,14-15H2,1-5H3
InChIKeyLUVGGLXPGYLWAX-UHFFFAOYSA-N
MW470.54 g/mol
LogP7.27
Rot. Bonds4

About 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine

2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine (PubChem CID 3488381) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine
PubChem CID3488381
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine
SMILESCON=C1CC(C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O2/c1-17-14-23(31-33-5)22-16-24(18-6-8-19(9-7-18)26(2,3)4)32(25(22)15-17)20-10-12-21(13-11-20)34-27(28,29)30/h6-13,16-17H,14-15H2,1-5H3
InChIKeyLUVGGLXPGYLWAX-UHFFFAOYSA-N
XLogP7.27
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine
CID 92973462
ethyl 2-[(4Z,6R)-4-methoxyimino-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-2-yl]acetate
CID 51664433
6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indazol-4-one
CID 53418826
2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 90919320
3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
CID 58008384
1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene
CID 13358025
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
CID 53222073
4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride
CID 90123075
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
(2R,6S)-4-[4-[6-fluoro-4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 118407391
(6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one
CID 51664969
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine?
The IUPAC name of 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine (CID 3488381) is 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine is CON=C1CC(C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine?
The InChIKey is LUVGGLXPGYLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-17-14-23(31-33-5)22-16-24(18-6-8-19(9-7-18)26(2,3)4)32(25(22)15-17)20-10-12-21(13-11-20)34-27(28,29)30/h6-13,16-17H,14-15H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine?
2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine has a molecular weight of 470.54 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-imine is sourced from PubChem (CID 3488381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).