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

C34H40N4O2 — CID 139183648

IUPAC(3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile
SMILESCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCCCC)c3cc(C#N)ccc32)c2ccc(C#N)cc21
InChIInChI=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+
InChIKeyHBJSSMFKSFPHLG-QNEJGDQOSA-N
MW536.72 g/mol
LogP7.75
Rot. Bonds14

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 CID139183648
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC Name(3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile
SMILESCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCCCC)c3cc(C#N)ccc32)c2ccc(C#N)cc21
InChIInChI=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+
InChIKeyHBJSSMFKSFPHLG-QNEJGDQOSA-N
XLogP7.75
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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).