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

C19H17ClN2O2 — CID 54586673

IUPAC(3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
SMILESCC(C)CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIInChI=1S/C19H17ClN2O2/c1-12(2)11-22-16-7-3-6-15(20)18(16)14(19(22)24)9-17(23)13-5-4-8-21-10-13/h3-10,12H,11H2,1-2H3/b14-9+
InChIKeyCLXODGSVTJDZTN-NTEUORMPSA-N
MW340.81 g/mol
LogP4.00
Rot. Bonds4

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

(3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one (PubChem CID 54586673) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is (3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one.

Molecular Properties

Compound Name(3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
PubChem CID54586673
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name(3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
SMILESCC(C)CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIInChI=1S/C19H17ClN2O2/c1-12(2)11-22-16-7-3-6-15(20)18(16)14(19(22)24)9-17(23)13-5-4-8-21-10-13/h3-10,12H,11H2,1-2H3/b14-9+
InChIKeyCLXODGSVTJDZTN-NTEUORMPSA-N
XLogP4.00
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.00
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)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The IUPAC name of (3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one (CID 54586673) is (3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one.
What is the SMILES notation for (3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The canonical SMILES for (3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one is CC(C)CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21.
What is the InChIKey of (3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The InChIKey is CLXODGSVTJDZTN-NTEUORMPSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-12(2)11-22-16-7-3-6-15(20)18(16)14(19(22)24)9-17(23)13-5-4-8-21-10-13/h3-10,12H,11H2,1-2H3/b14-9+.
What are the key properties of (3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
(3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one has a molecular weight of 340.81 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-1-(2-methylpropyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one is sourced from PubChem (CID 54586673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).