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

C18H11Cl2N3O2 — CID 134178355

IUPAC5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(Cl)cc12
InChIInChI=1S/C18H11Cl2N3O2/c19-12-4-11-3-10(1-2-15(11)21-6-12)8-23-9-14(18(24)25)13-5-17(20)22-7-16(13)23/h1-7,9H,8H2,(H,24,25)
InChIKeyYFCSLVJBXYFFFS-UHFFFAOYSA-N
MW372.21 g/mol
LogP4.64
Rot. Bonds3

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

5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid (PubChem CID 134178355) has the molecular formula C18H11Cl2N3O2 and a molecular weight of 372.21 g/mol. Its IUPAC name is 5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid
PubChem CID134178355
Molecular FormulaC18H11Cl2N3O2
Molecular Weight372.21 g/mol
Exact Mass371.02
IUPAC Name5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(Cl)cc12
InChIInChI=1S/C18H11Cl2N3O2/c19-12-4-11-3-10(1-2-15(11)21-6-12)8-23-9-14(18(24)25)13-5-17(20)22-7-16(13)23/h1-7,9H,8H2,(H,24,25)
InChIKeyYFCSLVJBXYFFFS-UHFFFAOYSA-N
XLogP4.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid (CID 134178355) is 5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid is O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(Cl)cc12.
What is the InChIKey of 5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is YFCSLVJBXYFFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O2/c19-12-4-11-3-10(1-2-15(11)21-6-12)8-23-9-14(18(24)25)13-5-17(20)22-7-16(13)23/h1-7,9H,8H2,(H,24,25).
What are the key properties of 5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid?
5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 372.21 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 134178355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).