methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate

C19H13Cl2N3O2 — CID 134178403

IUPACmethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12
InChIInChI=1S/C19H13Cl2N3O2/c1-26-19(25)14-10-24(16-4-5-22-18(21)17(14)16)9-11-2-3-15-12(6-11)7-13(20)8-23-15/h2-8,10H,9H2,1H3
InChIKeyKCHZYQDORVGJPS-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.73
Rot. Bonds3

About methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate

methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate (PubChem CID 134178403) has the molecular formula C19H13Cl2N3O2 and a molecular weight of 386.24 g/mol. Its IUPAC name is methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate
PubChem CID134178403
Molecular FormulaC19H13Cl2N3O2
Molecular Weight386.24 g/mol
Exact Mass385.04
IUPAC Namemethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12
InChIInChI=1S/C19H13Cl2N3O2/c1-26-19(25)14-10-24(16-4-5-22-18(21)17(14)16)9-11-2-3-15-12(6-11)7-13(20)8-23-15/h2-8,10H,9H2,1H3
InChIKeyKCHZYQDORVGJPS-UHFFFAOYSA-N
XLogP4.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate (CID 134178403) is methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate is COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12.
What is the InChIKey of methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate?
The InChIKey is KCHZYQDORVGJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2/c1-26-19(25)14-10-24(16-4-5-22-18(21)17(14)16)9-11-2-3-15-12(6-11)7-13(20)8-23-15/h2-8,10H,9H2,1H3.
What are the key properties of methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate?
methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate has a molecular weight of 386.24 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 134178403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).