(2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one

C26H24N2O — CID 44669491

IUPAC(2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one
SMILESCn1cc(/C=C2\CCC/C(=C\c3cn(C)c4ccccc34)C2=O)c2ccccc21
InChIInChI=1S/C26H24N2O/c1-27-16-20(22-10-3-5-12-24(22)27)14-18-8-7-9-19(26(18)29)15-21-17-28(2)25-13-6-4-11-23(21)25/h3-6,10-17H,7-9H2,1-2H3/b18-14+,19-15+
InChIKeyBDJFOWSLTLGZMH-JSAVKQRWSA-N
MW380.49 g/mol
LogP5.89
Rot. Bonds2

About (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one (PubChem CID 44669491) has the molecular formula C26H24N2O and a molecular weight of 380.49 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one
PubChem CID44669491
Molecular FormulaC26H24N2O
Molecular Weight380.49 g/mol
Exact Mass380.19
IUPAC Name(2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one
SMILESCn1cc(/C=C2\CCC/C(=C\c3cn(C)c4ccccc34)C2=O)c2ccccc21
InChIInChI=1S/C26H24N2O/c1-27-16-20(22-10-3-5-12-24(22)27)14-18-8-7-9-19(26(18)29)15-21-17-28(2)25-13-6-4-11-23(21)25/h3-6,10-17H,7-9H2,1-2H3/b18-14+,19-15+
InChIKeyBDJFOWSLTLGZMH-JSAVKQRWSA-N
XLogP5.89
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one (CID 44669491) is (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one is Cn1cc(/C=C2\CCC/C(=C\c3cn(C)c4ccccc34)C2=O)c2ccccc21.
What is the InChIKey of (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one?
The InChIKey is BDJFOWSLTLGZMH-JSAVKQRWSA-N. The full InChI is InChI=1S/C26H24N2O/c1-27-16-20(22-10-3-5-12-24(22)27)14-18-8-7-9-19(26(18)29)15-21-17-28(2)25-13-6-4-11-23(21)25/h3-6,10-17H,7-9H2,1-2H3/b18-14+,19-15+.
What are the key properties of (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one has a molecular weight of 380.49 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(1-methylindol-3-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 44669491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).