ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate

C17H14Cl2N2O3 — CID 86617351

IUPACethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1nc(Cl)c2c(c(Cl)cn2Cc2ccccc2)c1O
InChIInChI=1S/C17H14Cl2N2O3/c1-2-24-17(23)13-15(22)12-11(18)9-21(14(12)16(19)20-13)8-10-6-4-3-5-7-10/h3-7,9,22H,2,8H2,1H3
InChIKeyRPHJWBAEQGVWQX-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.27
Rot. Bonds4

About ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate

ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 86617351) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate
PubChem CID86617351
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Nameethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1nc(Cl)c2c(c(Cl)cn2Cc2ccccc2)c1O
InChIInChI=1S/C17H14Cl2N2O3/c1-2-24-17(23)13-15(22)12-11(18)9-21(14(12)16(19)20-13)8-10-6-4-3-5-7-10/h3-7,9,22H,2,8H2,1H3
InChIKeyRPHJWBAEQGVWQX-UHFFFAOYSA-N
XLogP4.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate
CID 87451831
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 3-chloro-4-hydroxy-7-phenyl-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
CID 91276615
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 7-benzyl-5-cyanopyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
CID 11036225
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
ethyl 4-benzyl-8-chloro-3-oxoquinoxaline-2-carboxylate
CID 177406428
ethyl 1-benzyl-4-cyclopropylimidazole-2-carboxylate
CID 175214507
1-benzyl-5-chloro-2-methylpyrimidin-4-one
CID 145173710
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate (CID 86617351) is ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate is CCOC(=O)c1nc(Cl)c2c(c(Cl)cn2Cc2ccccc2)c1O.
What is the InChIKey of ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate?
The InChIKey is RPHJWBAEQGVWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c1-2-24-17(23)13-15(22)12-11(18)9-21(14(12)16(19)20-13)8-10-6-4-3-5-7-10/h3-7,9,22H,2,8H2,1H3.
What are the key properties of ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate?
ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 365.22 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3,7-dichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 86617351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).