[(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate

C30H30N2O2 — CID 18833418

IUPAC[(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate
SMILESCc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2cccc3ccccc23)cc1C
InChIInChI=1S/C30H30N2O2/c1-19-13-14-23(15-20(19)2)32-21(3)16-26-27(17-30(4,5)18-28(26)32)31-34-29(33)25-12-8-10-22-9-6-7-11-24(22)25/h6-16H,17-18H2,1-5H3/b31-27+
InChIKeyGXOXJPKIGCJWAK-TVKQRKNISA-N
MW450.58 g/mol
LogP7.09
Rot. Bonds3

About [(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate

[(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate (PubChem CID 18833418) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is [(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate
PubChem CID18833418
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name[(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate
SMILESCc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2cccc3ccccc23)cc1C
InChIInChI=1S/C30H30N2O2/c1-19-13-14-23(15-20(19)2)32-21(3)16-26-27(17-30(4,5)18-28(26)32)31-34-29(33)25-12-8-10-22-9-6-7-11-24(22)25/h6-16H,17-18H2,1-5H3/b31-27+
InChIKeyGXOXJPKIGCJWAK-TVKQRKNISA-N
XLogP7.09
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.09
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-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate?
The IUPAC name of [(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate (CID 18833418) is [(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate.
What is the SMILES notation for [(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate?
The canonical SMILES for [(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate is Cc1ccc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2cccc3ccccc23)cc1C.
What is the InChIKey of [(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate?
The InChIKey is GXOXJPKIGCJWAK-TVKQRKNISA-N. The full InChI is InChI=1S/C30H30N2O2/c1-19-13-14-23(15-20(19)2)32-21(3)16-26-27(17-30(4,5)18-28(26)32)31-34-29(33)25-12-8-10-22-9-6-7-11-24(22)25/h6-16H,17-18H2,1-5H3/b31-27+.
What are the key properties of [(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate?
[(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate is sourced from PubChem (CID 18833418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).