(3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one

C22H15ClN2O2 — CID 54583770

IUPAC(3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
SMILESO=C(/C=C1/C(=O)N(Cc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIInChI=1S/C22H15ClN2O2/c23-18-9-4-10-19-21(18)17(12-20(26)16-8-5-11-24-13-16)22(27)25(19)14-15-6-2-1-3-7-15/h1-13H,14H2/b17-12+
InChIKeyHTIHGGHVJANECN-SFQUDFHCSA-N
MW374.83 g/mol
LogP4.55
Rot. Bonds4

About (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one

(3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one (PubChem CID 54583770) has the molecular formula C22H15ClN2O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
PubChem CID54583770
Molecular FormulaC22H15ClN2O2
Molecular Weight374.83 g/mol
Exact Mass374.08
IUPAC Name(3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
SMILESO=C(/C=C1/C(=O)N(Cc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIInChI=1S/C22H15ClN2O2/c23-18-9-4-10-19-21(18)17(12-20(26)16-8-5-11-24-13-16)22(27)25(19)14-15-6-2-1-3-7-15/h1-13H,14H2/b17-12+
InChIKeyHTIHGGHVJANECN-SFQUDFHCSA-N
XLogP4.55
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The IUPAC name of (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one (CID 54583770) is (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one.
What is the SMILES notation for (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The canonical SMILES for (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one is O=C(/C=C1/C(=O)N(Cc2ccccc2)c2cccc(Cl)c21)c1cccnc1.
What is the InChIKey of (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The InChIKey is HTIHGGHVJANECN-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H15ClN2O2/c23-18-9-4-10-19-21(18)17(12-20(26)16-8-5-11-24-13-16)22(27)25(19)14-15-6-2-1-3-7-15/h1-13H,14H2/b17-12+.
What are the key properties of (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
(3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one has a molecular weight of 374.83 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one is sourced from PubChem (CID 54583770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).