[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate

C27H28N2O2 — CID 18833399

IUPAC[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H28N2O2/c1-19-10-13-22(14-11-19)29-20(2)16-23-24(17-27(3,4)18-25(23)29)28-31-26(30)15-12-21-8-6-5-7-9-21/h5-16H,17-18H2,1-4H3/b15-12+,28-24+
InChIKeyYIKDBXJENSJSNX-OKKAVSODSA-N
MW412.53 g/mol
LogP6.03
Rot. Bonds4

About [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate

[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate (PubChem CID 18833399) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate
PubChem CID18833399
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H28N2O2/c1-19-10-13-22(14-11-19)29-20(2)16-23-24(17-27(3,4)18-25(23)29)28-31-26(30)15-12-21-8-6-5-7-9-21/h5-16H,17-18H2,1-4H3/b15-12+,28-24+
InChIKeyYIKDBXJENSJSNX-OKKAVSODSA-N
XLogP6.03
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.03
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': 'Michael_acceptor_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] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate (CID 18833399) is [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate is Cc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate?
The InChIKey is YIKDBXJENSJSNX-OKKAVSODSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19-10-13-22(14-11-19)29-20(2)16-23-24(17-27(3,4)18-25(23)29)28-31-26(30)15-12-21-8-6-5-7-9-21/h5-16H,17-18H2,1-4H3/b15-12+,28-24+.
What are the key properties of [(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate?
[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate has a molecular weight of 412.53 g/mol, XLogP of 6.03, 4 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 18833399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).