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

C25H25ClN2O2 — CID 18833482

IUPAC[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2\CC(C)(C)Cc3c2cc(C)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O2/c1-16-5-7-18(8-6-16)24(29)30-27-22-14-25(3,4)15-23-21(22)13-17(2)28(23)20-11-9-19(26)10-12-20/h5-13H,14-15H2,1-4H3/b27-22+
InChIKeyZETUBAGSBBTBIC-HPNDGRJYSA-N
MW420.94 g/mol
LogP6.28
Rot. Bonds3

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

[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate (PubChem CID 18833482) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate
PubChem CID18833482
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2\CC(C)(C)Cc3c2cc(C)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O2/c1-16-5-7-18(8-6-16)24(29)30-27-22-14-25(3,4)15-23-21(22)13-17(2)28(23)20-11-9-19(26)10-12-20/h5-13H,14-15H2,1-4H3/b27-22+
InChIKeyZETUBAGSBBTBIC-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)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate?
The IUPAC name of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate (CID 18833482) is [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate?
The canonical SMILES for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)O/N=C2\CC(C)(C)Cc3c2cc(C)n3-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate?
The InChIKey is ZETUBAGSBBTBIC-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-16-5-7-18(8-6-16)24(29)30-27-22-14-25(3,4)15-23-21(22)13-17(2)28(23)20-11-9-19(26)10-12-20/h5-13H,14-15H2,1-4H3/b27-22+.
What are the key properties of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate?
[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate 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)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 18833482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).