(2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine

C31H35N3 — CID 174001765

IUPAC(2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine
SMILESC/N=C1\C(=CC=C2Nc3ccccc3C2(C)C)CCC\C1=C/C=C1/Nc2ccccc2C1(C)C
InChIInChI=1S/C31H35N3/c1-30(2)23-13-6-8-15-25(23)33-27(30)19-17-21-11-10-12-22(29(21)32-5)18-20-28-31(3,4)24-14-7-9-16-26(24)34-28/h6-9,13-20,33-34H,10-12H2,1-5H3/b21-17+,22-18?,27-19+,28-20?,32-29-
InChIKeyNEZNIFLXHTXFKV-FGCJACKGSA-N
MW449.64 g/mol
LogP7.67
Rot. Bonds2

About (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine

(2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine (PubChem CID 174001765) has the molecular formula C31H35N3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine
PubChem CID174001765
Molecular FormulaC31H35N3
Molecular Weight449.64 g/mol
Exact Mass449.28
IUPAC Name(2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine
SMILESC/N=C1\C(=CC=C2Nc3ccccc3C2(C)C)CCC\C1=C/C=C1/Nc2ccccc2C1(C)C
InChIInChI=1S/C31H35N3/c1-30(2)23-13-6-8-15-25(23)33-27(30)19-17-21-11-10-12-22(29(21)32-5)18-20-28-31(3,4)24-14-7-9-16-26(24)34-28/h6-9,13-20,33-34H,10-12H2,1-5H3/b21-17+,22-18?,27-19+,28-20?,32-29-
InChIKeyNEZNIFLXHTXFKV-FGCJACKGSA-N
XLogP7.67
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine?
The IUPAC name of (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine (CID 174001765) is (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine.
What is the SMILES notation for (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine?
The canonical SMILES for (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine is C/N=C1\C(=CC=C2Nc3ccccc3C2(C)C)CCC\C1=C/C=C1/Nc2ccccc2C1(C)C.
What is the InChIKey of (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine?
The InChIKey is NEZNIFLXHTXFKV-FGCJACKGSA-N. The full InChI is InChI=1S/C31H35N3/c1-30(2)23-13-6-8-15-25(23)33-27(30)19-17-21-11-10-12-22(29(21)32-5)18-20-28-31(3,4)24-14-7-9-16-26(24)34-28/h6-9,13-20,33-34H,10-12H2,1-5H3/b21-17+,22-18?,27-19+,28-20?,32-29-.
What are the key properties of (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine?
(2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine has a molecular weight of 449.64 g/mol, XLogP of 7.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine is sourced from PubChem (CID 174001765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).