methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate

C23H18Cl2N2O5 — CID 166822249

IUPACmethyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(n1)C(=O)N(Cc1ccc(OC)cc1)C2(O)c1ccccc1Cl
InChIInChI=1S/C23H18Cl2N2O5/c1-31-14-9-7-13(8-10-14)12-27-21(28)20-19(17(25)11-18(26-20)22(29)32-2)23(27,30)15-5-3-4-6-16(15)24/h3-11,30H,12H2,1-2H3
InChIKeyCXQIWCPRDPVMCP-UHFFFAOYSA-N
MW473.31 g/mol
LogP4.03
Rot. Bonds5

About methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate

methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate (PubChem CID 166822249) has the molecular formula C23H18Cl2N2O5 and a molecular weight of 473.31 g/mol. Its IUPAC name is methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate
PubChem CID166822249
Molecular FormulaC23H18Cl2N2O5
Molecular Weight473.31 g/mol
Exact Mass472.06
IUPAC Namemethyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(n1)C(=O)N(Cc1ccc(OC)cc1)C2(O)c1ccccc1Cl
InChIInChI=1S/C23H18Cl2N2O5/c1-31-14-9-7-13(8-10-14)12-27-21(28)20-19(17(25)11-18(26-20)22(29)32-2)23(27,30)15-5-3-4-6-16(15)24/h3-11,30H,12H2,1-2H3
InChIKeyCXQIWCPRDPVMCP-UHFFFAOYSA-N
XLogP4.03
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate?
The IUPAC name of methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate (CID 166822249) is methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate is COC(=O)c1cc(Cl)c2c(n1)C(=O)N(Cc1ccc(OC)cc1)C2(O)c1ccccc1Cl.
What is the InChIKey of methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate?
The InChIKey is CXQIWCPRDPVMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O5/c1-31-14-9-7-13(8-10-14)12-27-21(28)20-19(17(25)11-18(26-20)22(29)32-2)23(27,30)15-5-3-4-6-16(15)24/h3-11,30H,12H2,1-2H3.
What are the key properties of methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate?
methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate has a molecular weight of 473.31 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate is sourced from PubChem (CID 166822249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).