(2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile

C27H26N4O — CID 58705021

About (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile

(2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile (PubChem CID 58705021) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile
• PubChem CID: 58705021
• Molecular Formula: C27H26N4O
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.21
• IUPAC Name: (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)/C(=C\C(=O)/C=C1/N(C)c3ccc(C#N)cc3C1(C)C)N2C
• InChI: InChI=1S/C27H26N4O/c1-26(2)20-12-17(16-28)8-10-22(20)30(6)24(26)14-19(32)15-25-27(3,4)21-13-18(29-5)9-11-23(21)31(25)7/h8-15H,1-4,6-7H3/b24-14+,25-15+
• InChIKey: KCCYPRZRTLMHAR-KOJZRSEWSA-N
• XLogP: 5.60
• TPSA: 51.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile?

The IUPAC name of (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile (CID 58705021) is (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile.

What is the SMILES notation for (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile?

The canonical SMILES for (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile is [C-]#[N+]c1ccc2c(c1)C(C)(C)/C(=C\C(=O)/C=C1/N(C)c3ccc(C#N)cc3C1(C)C)N2C.

What is the InChIKey of (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile?

The InChIKey is KCCYPRZRTLMHAR-KOJZRSEWSA-N. The full InChI is InChI=1S/C27H26N4O/c1-26(2)20-12-17(16-28)8-10-22(20)30(6)24(26)14-19(32)15-25-27(3,4)21-13-18(29-5)9-11-23(21)31(25)7/h8-15H,1-4,6-7H3/b24-14+,25-15+.

What are the key properties of (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile?

(2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile has a molecular weight of 422.53 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(3E)-3-(5-isocyano-1,3,3-trimethylindol-2-ylidene)-2-oxopropylidene]-1,3,3-trimethylindole-5-carbonitrile is sourced from PubChem (CID 58705021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).