methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C18H16N6O2 — CID 146634456

IUPACmethyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4ncn(C)n4)c3)cc12
InChIInChI=1S/C18H16N6O2/c1-24-9-21-17(23-24)11-5-3-4-10(6-11)14-7-12-13(18(25)26-2)8-20-16(19)15(12)22-14/h3-9,22H,1-2H3,(H2,19,20)
InChIKeyRKWDIWYOAQEUEC-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.39
Rot. Bonds3

About methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634456) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634456
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Namemethyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4ncn(C)n4)c3)cc12
InChIInChI=1S/C18H16N6O2/c1-24-9-21-17(23-24)11-5-3-4-10(6-11)14-7-12-13(18(25)26-2)8-20-16(19)15(12)22-14/h3-9,22H,1-2H3,(H2,19,20)
InChIKeyRKWDIWYOAQEUEC-UHFFFAOYSA-N
XLogP2.39
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634456) is methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4ncn(C)n4)c3)cc12.
What is the InChIKey of methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is RKWDIWYOAQEUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-24-9-21-17(23-24)11-5-3-4-10(6-11)14-7-12-13(18(25)26-2)8-20-16(19)15(12)22-14/h3-9,22H,1-2H3,(H2,19,20).
What are the key properties of methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-2-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).