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

C20H16ClN3O3 — CID 134178858

IUPACmethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccc(OC)nc12
InChIInChI=1S/C20H16ClN3O3/c1-26-18-6-5-17-19(23-18)15(20(25)27-2)11-24(17)10-12-3-4-16-13(7-12)8-14(21)9-22-16/h3-9,11H,10H2,1-2H3
InChIKeyKHNPQHXHAJVMNH-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.08
Rot. Bonds4

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

methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate (PubChem CID 134178858) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate
PubChem CID134178858
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccc(OC)nc12
InChIInChI=1S/C20H16ClN3O3/c1-26-18-6-5-17-19(23-18)15(20(25)27-2)11-24(17)10-12-3-4-16-13(7-12)8-14(21)9-22-16/h3-9,11H,10H2,1-2H3
InChIKeyKHNPQHXHAJVMNH-UHFFFAOYSA-N
XLogP4.08
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate (CID 134178858) is methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate is COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccc(OC)nc12.
What is the InChIKey of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?
The InChIKey is KHNPQHXHAJVMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-26-18-6-5-17-19(23-18)15(20(25)27-2)11-24(17)10-12-3-4-16-13(7-12)8-14(21)9-22-16/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?
methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 4.08, 4 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-methoxypyrrolo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 134178858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).