[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate

C25H25ClN2O2 — CID 18833366

IUPAC[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate
SMILESCc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H25ClN2O2/c1-16-9-11-18(12-10-16)28-17(2)13-20-22(14-25(3,4)15-23(20)28)27-30-24(29)19-7-5-6-8-21(19)26/h5-13H,14-15H2,1-4H3/b27-22+
InChIKeyMUFOTVFBKLAWLW-HPNDGRJYSA-N
MW420.94 g/mol
LogP6.28
Rot. Bonds3

About [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate

[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate (PubChem CID 18833366) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate
PubChem CID18833366
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate
SMILESCc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H25ClN2O2/c1-16-9-11-18(12-10-16)28-17(2)13-20-22(14-25(3,4)15-23(20)28)27-30-24(29)19-7-5-6-8-21(19)26/h5-13H,14-15H2,1-4H3/b27-22+
InChIKeyMUFOTVFBKLAWLW-HPNDGRJYSA-N
XLogP6.28
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate?
The IUPAC name of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate (CID 18833366) is [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate.
What is the SMILES notation for [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate?
The canonical SMILES for [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate is Cc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate?
The InChIKey is MUFOTVFBKLAWLW-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-16-9-11-18(12-10-16)28-17(2)13-20-22(14-25(3,4)15-23(20)28)27-30-24(29)19-7-5-6-8-21(19)26/h5-13H,14-15H2,1-4H3/b27-22+.
What are the key properties of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate?
[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate has a molecular weight of 420.94 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 18833366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).