(3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile

C34H40N4O2 — CID 139183648

About (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile

(3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile (PubChem CID 139183648) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile.

Molecular Properties

• Compound Name: (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile
• PubChem CID: 139183648
• Molecular Formula: C34H40N4O2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.32
• IUPAC Name: (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCCCC)c3cc(C#N)ccc32)c2ccc(C#N)cc21
• InChI: InChI=1S/C34H40N4O2/c1-3-5-7-9-11-13-19-37-29-21-25(23-35)15-17-27(29)31(33(37)39)32-28-18-16-26(24-36)22-30(28)38(34(32)40)20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3/b32-31+
• InChIKey: HBJSSMFKSFPHLG-QNEJGDQOSA-N
• XLogP: 7.75
• TPSA: 88.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile?

The IUPAC name of (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile (CID 139183648) is (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile.

What is the SMILES notation for (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile?

The canonical SMILES for (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile is CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCCCC)c3cc(C#N)ccc32)c2ccc(C#N)cc21.

What is the InChIKey of (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile?

The InChIKey is HBJSSMFKSFPHLG-QNEJGDQOSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-3-5-7-9-11-13-19-37-29-21-25(23-35)15-17-27(29)31(33(37)39)32-28-18-16-26(24-36)22-30(28)38(34(32)40)20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3/b32-31+.

What are the key properties of (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile?

(3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile has a molecular weight of 536.72 g/mol, XLogP of 7.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile is sourced from PubChem (CID 139183648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).