ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate

C12H14BrN3O3 — CID 170072487

IUPACethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CN)n(C)c2cc(Br)c(=O)[nH]c12
InChIInChI=1S/C12H14BrN3O3/c1-3-19-12(18)9-8(5-14)16(2)7-4-6(13)11(17)15-10(7)9/h4H,3,5,14H2,1-2H3,(H,15,17)
InChIKeyCJPWJZBKJIXAFT-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.26
Rot. Bonds3

About ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate

ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate (PubChem CID 170072487) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate
PubChem CID170072487
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Nameethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CN)n(C)c2cc(Br)c(=O)[nH]c12
InChIInChI=1S/C12H14BrN3O3/c1-3-19-12(18)9-8(5-14)16(2)7-4-6(13)11(17)15-10(7)9/h4H,3,5,14H2,1-2H3,(H,15,17)
InChIKeyCJPWJZBKJIXAFT-UHFFFAOYSA-N
XLogP1.26
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate with MolForge

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Related Compounds

(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
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ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
CID 141375115
ethyl 2-(aminomethyl)-6-(cyclohexen-1-yl)-1-methylindole-3-carboxylate
CID 163883095
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
ethyl 2-(aminomethyl)-6-(3,5-dimethylnaphthalen-1-yl)-1-methylindole-3-carboxylate
CID 170074905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate (CID 170072487) is ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate is CCOC(=O)c1c(CN)n(C)c2cc(Br)c(=O)[nH]c12.
What is the InChIKey of ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate?
The InChIKey is CJPWJZBKJIXAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-3-19-12(18)9-8(5-14)16(2)7-4-6(13)11(17)15-10(7)9/h4H,3,5,14H2,1-2H3,(H,15,17).
What are the key properties of ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate?
ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate has a molecular weight of 328.17 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 170072487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).