ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

C21H25N3O2 — CID 13012188

IUPACethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c(C)c(C)n2CCc2ccccc2)c1N
InChIInChI=1S/C21H25N3O2/c1-5-26-21(25)18-14(3)23-20-17(19(18)22)13(2)15(4)24(20)12-11-16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3,(H2,22,23)
InChIKeyBOFAPBSUKLDFPJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.96
Rot. Bonds5

About ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 13012188) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID13012188
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nameethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c(C)c(C)n2CCc2ccccc2)c1N
InChIInChI=1S/C21H25N3O2/c1-5-26-21(25)18-14(3)23-20-17(19(18)22)13(2)15(4)24(20)12-11-16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3,(H2,22,23)
InChIKeyBOFAPBSUKLDFPJ-UHFFFAOYSA-N
XLogP3.96
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-1-benzyl-2,3,6-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 13012187
ethyl 4-amino-9-[(4-methoxyphenyl)methyl]-2-methylpyrido[2,3-b]indole-3-carboxylate
CID 86744180
ethyl 2-acetamido-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 1341359
ethyl 5-amino-2-ethyl-3-(2-phenylethyl)imidazole-4-carboxylate
CID 174556727
ethyl 4-amino-2,5-dimethylquinoline-3-carboxylate
CID 66746516
ethyl 2,4-dimethyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 4075099
ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
ethyl 4-amino-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 107345048
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 4-amino-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10083347
diethyl 3-(2-phenylethyl)-1,2-oxazole-4,5-dicarboxylate
CID 146164028
4-amino-2,9-dimethylpyrido[2,3-b]indole-3-carboxylic acid
CID 15154321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 13012188) is ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2c(c(C)c(C)n2CCc2ccccc2)c1N.
What is the InChIKey of ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is BOFAPBSUKLDFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-5-26-21(25)18-14(3)23-20-17(19(18)22)13(2)15(4)24(20)12-11-16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3,(H2,22,23).
What are the key properties of ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2,3,6-trimethyl-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 13012188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).