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

C27H29F3N2O — CID 92973462

IUPAC(Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine
SMILESCO/N=C1/C[C@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O/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)21-12-10-20(11-13-21)27(28,29)30/h6-13,16-17H,14-15H2,1-5H3/b31-23-/t17-/m0/s1
InChIKeyHSWZHAZIUBRFCM-BMEHPIJJSA-N
MW454.54 g/mol
LogP7.39
Rot. Bonds3

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

(Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine (PubChem CID 92973462) has the molecular formula C27H29F3N2O and a molecular weight of 454.54 g/mol. Its IUPAC name is (Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine.

Molecular Properties

Compound Name(Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine
PubChem CID92973462
Molecular FormulaC27H29F3N2O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name(Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine
SMILESCO/N=C1/C[C@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O/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)21-12-10-20(11-13-21)27(28,29)30/h6-13,16-17H,14-15H2,1-5H3/b31-23-/t17-/m0/s1
InChIKeyHSWZHAZIUBRFCM-BMEHPIJJSA-N
XLogP7.39
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine?
The IUPAC name of (Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine (CID 92973462) is (Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine.
What is the SMILES notation for (Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine?
The canonical SMILES for (Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine is CO/N=C1/C[C@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine?
The InChIKey is HSWZHAZIUBRFCM-BMEHPIJJSA-N. The full InChI is InChI=1S/C27H29F3N2O/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)21-12-10-20(11-13-21)27(28,29)30/h6-13,16-17H,14-15H2,1-5H3/b31-23-/t17-/m0/s1.
What are the key properties of (Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine?
(Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine has a molecular weight of 454.54 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-2-(4-tert-butylphenyl)-N-methoxy-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-imine is sourced from PubChem (CID 92973462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).