1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid

C20H16ClN3O3 — CID 135354645

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(C)n(Cc3ccc4ncc(Cl)cc4c3)c2cn1
InChIInChI=1S/C20H16ClN3O3/c1-11-19(20(25)26)15-7-18(27-2)23-9-17(15)24(11)10-12-3-4-16-13(5-12)6-14(21)8-22-16/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyPNYPLXCTXDXISG-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.30
Rot. Bonds4

About 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid

1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid (PubChem CID 135354645) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid
PubChem CID135354645
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(C)n(Cc3ccc4ncc(Cl)cc4c3)c2cn1
InChIInChI=1S/C20H16ClN3O3/c1-11-19(20(25)26)15-7-18(27-2)23-9-17(15)24(11)10-12-3-4-16-13(5-12)6-14(21)8-22-16/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyPNYPLXCTXDXISG-UHFFFAOYSA-N
XLogP4.30
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid (CID 135354645) is 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid is COc1cc2c(C(=O)O)c(C)n(Cc3ccc4ncc(Cl)cc4c3)c2cn1.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is PNYPLXCTXDXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-11-19(20(25)26)15-7-18(27-2)23-9-17(15)24(11)10-12-3-4-16-13(5-12)6-14(21)8-22-16/h3-9H,10H2,1-2H3,(H,25,26).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 381.82 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxy-2-methylpyrrolo[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 135354645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).