7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one

C22H20ClN5O2 — CID 10238555

IUPAC7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one
SMILESCn1c2cc(Cl)ccc2c2c(CC(=O)N3CCCC3)nn(-c3ccncc3)c(=O)c21
InChIInChI=1S/C22H20ClN5O2/c1-26-18-12-14(23)4-5-16(18)20-17(13-19(29)27-10-2-3-11-27)25-28(22(30)21(20)26)15-6-8-24-9-7-15/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyJMLBIQFQJSVHSD-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.09
Rot. Bonds3

About 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one

7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one (PubChem CID 10238555) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one
PubChem CID10238555
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one
SMILESCn1c2cc(Cl)ccc2c2c(CC(=O)N3CCCC3)nn(-c3ccncc3)c(=O)c21
InChIInChI=1S/C22H20ClN5O2/c1-26-18-12-14(23)4-5-16(18)20-17(13-19(29)27-10-2-3-11-27)25-28(22(30)21(20)26)15-6-8-24-9-7-15/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyJMLBIQFQJSVHSD-UHFFFAOYSA-N
XLogP3.09
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one (CID 10238555) is 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one is Cn1c2cc(Cl)ccc2c2c(CC(=O)N3CCCC3)nn(-c3ccncc3)c(=O)c21.
What is the InChIKey of 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one?
The InChIKey is JMLBIQFQJSVHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-26-18-12-14(23)4-5-16(18)20-17(13-19(29)27-10-2-3-11-27)25-28(22(30)21(20)26)15-6-8-24-9-7-15/h4-9,12H,2-3,10-11,13H2,1H3.
What are the key properties of 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one?
7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one has a molecular weight of 421.89 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 10238555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).