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

C17H13Cl3N2O3 — CID 87451831

IUPACethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1nc(Cl)c2c(c1O)c(Cl)c(Cl)n2Cc1ccccc1
InChIInChI=1S/C17H13Cl3N2O3/c1-2-25-17(24)12-14(23)10-11(18)16(20)22(13(10)15(19)21-12)8-9-6-4-3-5-7-9/h3-7,23H,2,8H2,1H3
InChIKeyRRNUQDFCBQOWRX-UHFFFAOYSA-N
MW399.66 g/mol
LogP4.93
Rot. Bonds4

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

ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 87451831) has the molecular formula C17H13Cl3N2O3 and a molecular weight of 399.66 g/mol. Its IUPAC name is ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate
PubChem CID87451831
Molecular FormulaC17H13Cl3N2O3
Molecular Weight399.66 g/mol
Exact Mass398.00
IUPAC Nameethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1nc(Cl)c2c(c1O)c(Cl)c(Cl)n2Cc1ccccc1
InChIInChI=1S/C17H13Cl3N2O3/c1-2-25-17(24)12-14(23)10-11(18)16(20)22(13(10)15(19)21-12)8-9-6-4-3-5-7-9/h3-7,23H,2,8H2,1H3
InChIKeyRRNUQDFCBQOWRX-UHFFFAOYSA-N
XLogP4.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.66
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate (CID 87451831) is ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate is CCOC(=O)c1nc(Cl)c2c(c1O)c(Cl)c(Cl)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate?
The InChIKey is RRNUQDFCBQOWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O3/c1-2-25-17(24)12-14(23)10-11(18)16(20)22(13(10)15(19)21-12)8-9-6-4-3-5-7-9/h3-7,23H,2,8H2,1H3.
What are the key properties of ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate?
ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 399.66 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2,3,7-trichloro-4-hydroxypyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 87451831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).