methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate

C20H13ClN4O2 — CID 134178184

IUPACmethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncc(C#N)cc12
InChIInChI=1S/C20H13ClN4O2/c1-27-20(26)17-11-25(19-16(17)5-13(7-22)8-24-19)10-12-2-3-18-14(4-12)6-15(21)9-23-18/h2-6,8-9,11H,10H2,1H3
InChIKeyVNPJMHZQVNOSLI-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.94
Rot. Bonds3

About methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate

methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 134178184) has the molecular formula C20H13ClN4O2 and a molecular weight of 376.80 g/mol. Its IUPAC name is methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID134178184
Molecular FormulaC20H13ClN4O2
Molecular Weight376.80 g/mol
Exact Mass376.07
IUPAC Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncc(C#N)cc12
InChIInChI=1S/C20H13ClN4O2/c1-27-20(26)17-11-25(19-16(17)5-13(7-22)8-24-19)10-12-2-3-18-14(4-12)6-15(21)9-23-18/h2-6,8-9,11H,10H2,1H3
InChIKeyVNPJMHZQVNOSLI-UHFFFAOYSA-N
XLogP3.94
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylate
CID 57395611
Methyl 9-[(2,3-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127025993
Methyl 9-[(3,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127025996
Methyl 9-[(3-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026907
Ethyl 9-cyanopyrrolo[1,2-c]quinazoline-2-carboxylate
CID 22756344
1-(8-Chloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid
CID 134372868
Methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127025994
Methyl 9-[(2,6-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127025995
Methyl 9-[(2-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026242
Methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127028404
Methyl 2-[6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-phenylquinolin-2-yl]benzoate
CID 44213218
Methyl 2-(1-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl}-2,4-dimethyl-1H-benzimidazol-6-yl)isonicotinate
CID 69798726

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate (CID 134178184) is methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncc(C#N)cc12.
What is the InChIKey of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is VNPJMHZQVNOSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O2/c1-27-20(26)17-11-25(19-16(17)5-13(7-22)8-24-19)10-12-2-3-18-14(4-12)6-15(21)9-23-18/h2-6,8-9,11H,10H2,1H3.
What are the key properties of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 376.80 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 134178184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).