methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate

C26H23ClN4O6 — CID 159811717

IUPACmethyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c2ccn(Cc3ccc(OC)cc3)c12.COC(=O)c1cnc(Cl)c2cc[nH]c12
InChIInChI=1S/C17H16N2O4.C9H7ClN2O2/c1-22-12-5-3-11(4-6-12)10-19-8-7-13-15(19)14(17(21)23-2)9-18-16(13)20;1-14-9(13)6-4-12-8(10)5-2-3-11-7(5)6/h3-9H,10H2,1-2H3,(H,18,20);2-4,11H,1H3
InChIKeyNLCMHEHNRXMEMN-UHFFFAOYSA-N
MW522.95 g/mol
LogP4.18
Rot. Bonds5

About methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate

methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate (PubChem CID 159811717) has the molecular formula C26H23ClN4O6 and a molecular weight of 522.95 g/mol. Its IUPAC name is methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate
PubChem CID159811717
Molecular FormulaC26H23ClN4O6
Molecular Weight522.95 g/mol
Exact Mass522.13
IUPAC Namemethyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c2ccn(Cc3ccc(OC)cc3)c12.COC(=O)c1cnc(Cl)c2cc[nH]c12
InChIInChI=1S/C17H16N2O4.C9H7ClN2O2/c1-22-12-5-3-11(4-6-12)10-19-8-7-13-15(19)14(17(21)23-2)9-18-16(13)20;1-14-9(13)6-4-12-8(10)5-2-3-11-7(5)6/h3-9H,10H2,1-2H3,(H,18,20);2-4,11H,1H3
InChIKeyNLCMHEHNRXMEMN-UHFFFAOYSA-N
XLogP4.18
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.95
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate?
The IUPAC name of methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate (CID 159811717) is methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate is COC(=O)c1c[nH]c(=O)c2ccn(Cc3ccc(OC)cc3)c12.COC(=O)c1cnc(Cl)c2cc[nH]c12.
What is the InChIKey of methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate?
The InChIKey is NLCMHEHNRXMEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4.C9H7ClN2O2/c1-22-12-5-3-11(4-6-12)10-19-8-7-13-15(19)14(17(21)23-2)9-18-16(13)20;1-14-9(13)6-4-12-8(10)5-2-3-11-7(5)6/h3-9H,10H2,1-2H3,(H,18,20);2-4,11H,1H3.
What are the key properties of methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate?
methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate has a molecular weight of 522.95 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-7-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-4-oxo-5H-pyrrolo[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 159811717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).