methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride

C20H17Cl2N3O3 — CID 158867076

IUPACmethyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride
SMILESCOC(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C.Cl
InChIInChI=1S/C20H16ClN3O3.ClH/c1-23-16-10-12(21)8-9-14(16)18-15(11-17(25)27-2)22-24(20(26)19(18)23)13-6-4-3-5-7-13;/h3-10H,11H2,1-2H3;1H
InChIKeyJBJINLTXWWWGMO-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.67
Rot. Bonds3

About methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride

methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride (PubChem CID 158867076) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride
PubChem CID158867076
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Namemethyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride
SMILESCOC(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C.Cl
InChIInChI=1S/C20H16ClN3O3.ClH/c1-23-16-10-12(21)8-9-14(16)18-15(11-17(25)27-2)22-24(20(26)19(18)23)13-6-4-3-5-7-13;/h3-10H,11H2,1-2H3;1H
InChIKeyJBJINLTXWWWGMO-UHFFFAOYSA-N
XLogP3.67
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride with MolForge

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Related Compounds

2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
CID 21183740
2-(7-chloro-5-methyl-4-oxo-3-pyridin-4-ylpyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide;hydrochloride
CID 10216673
2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
CID 122439517
7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one
CID 10238555
1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one
CID 21183757
7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one
CID 10288963
2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
CID 10150899
8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
CID 57216606
7-chloro-5-methyl-3-phenyl-1-(4-propan-2-ylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10298474
7-chloro-3-(3,5-dichlorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 18425201
7-chloro-3-(4-chlorophenyl)-5-methyl-1-(4-methylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10227077
2-(9-bromo-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
CID 21183725

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride?
The IUPAC name of methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride (CID 158867076) is methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride is COC(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C.Cl.
What is the InChIKey of methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride?
The InChIKey is JBJINLTXWWWGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3.ClH/c1-23-16-10-12(21)8-9-14(16)18-15(11-17(25)27-2)22-24(20(26)19(18)23)13-6-4-3-5-7-13;/h3-10H,11H2,1-2H3;1H.
What are the key properties of methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride?
methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride has a molecular weight of 418.28 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride is sourced from PubChem (CID 158867076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).