(3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one

C17H18ClNO — CID 11507524

IUPAC(3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one
SMILESCCCC#C/C(CCC)=C1/C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClNO/c1-3-5-6-8-12(7-4-2)16-14-11-13(18)9-10-15(14)19-17(16)20/h9-11H,3-5,7H2,1-2H3,(H,19,20)/b16-12+
InChIKeyFPMLFVDIFOWQAI-FOWTUZBSSA-N
MW287.79 g/mol
LogP4.65
Rot. Bonds3

About (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one

(3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one (PubChem CID 11507524) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one
PubChem CID11507524
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name(3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one
SMILESCCCC#C/C(CCC)=C1/C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClNO/c1-3-5-6-8-12(7-4-2)16-14-11-13(18)9-10-15(14)19-17(16)20/h9-11H,3-5,7H2,1-2H3,(H,19,20)/b16-12+
InChIKeyFPMLFVDIFOWQAI-FOWTUZBSSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one (CID 11507524) is (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one is CCCC#C/C(CCC)=C1/C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one?
The InChIKey is FPMLFVDIFOWQAI-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-3-5-6-8-12(7-4-2)16-14-11-13(18)9-10-15(14)19-17(16)20/h9-11H,3-5,7H2,1-2H3,(H,19,20)/b16-12+.
What are the key properties of (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one?
(3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one has a molecular weight of 287.79 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one is sourced from PubChem (CID 11507524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).