(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one

C31H34N2O — CID 44669316

IUPAC(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
SMILESCN1/C(=C/C=C2\CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C31H34N2O/c1-30(2)23-11-7-9-13-25(23)32(5)27(30)19-17-21-15-16-22(29(21)34)18-20-28-31(3,4)24-12-8-10-14-26(24)33(28)6/h7-14,17-20H,15-16H2,1-6H3/b21-17+,22-18+,27-19+,28-20+
InChIKeySIWKBGVGJRAPKY-YMAQYZRWSA-N
MW450.63 g/mol
LogP6.83
Rot. Bonds2

About (2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one (PubChem CID 44669316) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
PubChem CID44669316
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC Name(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
SMILESCN1/C(=C/C=C2\CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C31H34N2O/c1-30(2)23-11-7-9-13-25(23)32(5)27(30)19-17-21-15-16-22(29(21)34)18-20-28-31(3,4)24-12-8-10-14-26(24)33(28)6/h7-14,17-20H,15-16H2,1-6H3/b21-17+,22-18+,27-19+,28-20+
InChIKeySIWKBGVGJRAPKY-YMAQYZRWSA-N
XLogP6.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.83
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,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one (CID 44669316) is (2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one is CN1/C(=C/C=C2\CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?
The InChIKey is SIWKBGVGJRAPKY-YMAQYZRWSA-N. The full InChI is InChI=1S/C31H34N2O/c1-30(2)23-11-7-9-13-25(23)32(5)27(30)19-17-21-15-16-22(29(21)34)18-20-28-31(3,4)24-12-8-10-14-26(24)33(28)6/h7-14,17-20H,15-16H2,1-6H3/b21-17+,22-18+,27-19+,28-20+.
What are the key properties of (2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one has a molecular weight of 450.63 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one is sourced from PubChem (CID 44669316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).