ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate

C20H23N3O2 — CID 13012187

IUPACethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c(C)c(C)n2Cc2ccccc2)c1N
InChIInChI=1S/C20H23N3O2/c1-5-25-20(24)17-13(3)22-19-16(18(17)21)12(2)14(4)23(19)11-15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3,(H2,21,22)
InChIKeyYMHJAZZXSHBNSS-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.77
Rot. Bonds4

About ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 13012187) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID13012187
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Nameethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c(C)c(C)n2Cc2ccccc2)c1N
InChIInChI=1S/C20H23N3O2/c1-5-25-20(24)17-13(3)22-19-16(18(17)21)12(2)14(4)23(19)11-15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3,(H2,21,22)
InChIKeyYMHJAZZXSHBNSS-UHFFFAOYSA-N
XLogP3.77
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
CID 13012188
ethyl 4-amino-9-[(4-methoxyphenyl)methyl]-2-methylpyrido[2,3-b]indole-3-carboxylate
CID 86744180
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
ethyl 1-benzyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490706
ethyl 4-amino-2,5-dimethylquinoline-3-carboxylate
CID 66746516
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 13012187) is ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2c(c(C)c(C)n2Cc2ccccc2)c1N.
What is the InChIKey of ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is YMHJAZZXSHBNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-5-25-20(24)17-13(3)22-19-16(18(17)21)12(2)14(4)23(19)11-15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3,(H2,21,22).
What are the key properties of ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 13012187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).