(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one

C18H15ClN2O2 — CID 54582781

IUPAC(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIInChI=1S/C18H15ClN2O2/c1-11(2)21-15-7-3-6-14(19)17(15)13(18(21)23)9-16(22)12-5-4-8-20-10-12/h3-11H,1-2H3/b13-9+
InChIKeySFZQBIPUYFYIIP-UKTHLTGXSA-N
MW326.78 g/mol
LogP3.76
Rot. Bonds3

About (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one

(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one (PubChem CID 54582781) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one.

Molecular Properties

Compound Name(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one
PubChem CID54582781
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIInChI=1S/C18H15ClN2O2/c1-11(2)21-15-7-3-6-14(19)17(15)13(18(21)23)9-16(22)12-5-4-8-20-10-12/h3-11H,1-2H3/b13-9+
InChIKeySFZQBIPUYFYIIP-UKTHLTGXSA-N
XLogP3.76
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.76
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-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one?
The IUPAC name of (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one (CID 54582781) is (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one.
What is the SMILES notation for (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one?
The canonical SMILES for (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one is CC(C)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21.
What is the InChIKey of (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one?
The InChIKey is SFZQBIPUYFYIIP-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-11(2)21-15-7-3-6-14(19)17(15)13(18(21)23)9-16(22)12-5-4-8-20-10-12/h3-11H,1-2H3/b13-9+.
What are the key properties of (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one?
(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one has a molecular weight of 326.78 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-propan-2-ylindol-2-one is sourced from PubChem (CID 54582781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).