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

C20H15Cl2N3O2 — CID 134178411

IUPACethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12
InChIInChI=1S/C20H15Cl2N3O2/c1-2-27-20(26)15-11-25(17-5-6-23-19(22)18(15)17)10-12-3-4-16-13(7-12)8-14(21)9-24-16/h3-9,11H,2,10H2,1H3
InChIKeyCZMIQFPANNEHJW-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.12
Rot. Bonds4

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

ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate (PubChem CID 134178411) has the molecular formula C20H15Cl2N3O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate
PubChem CID134178411
Molecular FormulaC20H15Cl2N3O2
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Nameethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12
InChIInChI=1S/C20H15Cl2N3O2/c1-2-27-20(26)15-11-25(17-5-6-23-19(22)18(15)17)10-12-3-4-16-13(7-12)8-14(21)9-24-16/h3-9,11H,2,10H2,1H3
InChIKeyCZMIQFPANNEHJW-UHFFFAOYSA-N
XLogP5.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.12
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 ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate (CID 134178411) is ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccnc(Cl)c12.
What is the InChIKey of ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate?
The InChIKey is CZMIQFPANNEHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2/c1-2-27-20(26)15-11-25(17-5-6-23-19(22)18(15)17)10-12-3-4-16-13(7-12)8-14(21)9-24-16/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate?
ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 134178411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).