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

C19H11ClN4O2 — CID 134178162

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESN#Cc1cc2c(C(=O)O)cn(Cc3ccc4ncc(Cl)cc4c3)c2cn1
InChIInChI=1S/C19H11ClN4O2/c20-13-4-12-3-11(1-2-17(12)23-7-13)9-24-10-16(19(25)26)15-5-14(6-21)22-8-18(15)24/h1-5,7-8,10H,9H2,(H,25,26)
InChIKeyONKSJMFKPUIHLM-UHFFFAOYSA-N
MW362.78 g/mol
LogP3.86
Rot. Bonds3

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

1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid (PubChem CID 134178162) has the molecular formula C19H11ClN4O2 and a molecular weight of 362.78 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid
PubChem CID134178162
Molecular FormulaC19H11ClN4O2
Molecular Weight362.78 g/mol
Exact Mass362.06
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESN#Cc1cc2c(C(=O)O)cn(Cc3ccc4ncc(Cl)cc4c3)c2cn1
InChIInChI=1S/C19H11ClN4O2/c20-13-4-12-3-11(1-2-17(12)23-7-13)9-24-10-16(19(25)26)15-5-14(6-21)22-8-18(15)24/h1-5,7-8,10H,9H2,(H,25,26)
InChIKeyONKSJMFKPUIHLM-UHFFFAOYSA-N
XLogP3.86
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 53.86
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-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid (CID 134178162) is 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid is N#Cc1cc2c(C(=O)O)cn(Cc3ccc4ncc(Cl)cc4c3)c2cn1.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is ONKSJMFKPUIHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4O2/c20-13-4-12-3-11(1-2-17(12)23-7-13)9-24-10-16(19(25)26)15-5-14(6-21)22-8-18(15)24/h1-5,7-8,10H,9H2,(H,25,26).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 362.78 g/mol, XLogP of 3.86, 3 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-cyanopyrrolo[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 134178162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).