ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate

C12H14BrN3O2 — CID 167438492

IUPACethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(Br)nc2n1CCN
InChIInChI=1S/C12H14BrN3O2/c1-2-18-12(17)9-7-8-3-4-10(13)15-11(8)16(9)6-5-14/h3-4,7H,2,5-6,14H2,1H3
InChIKeyJMFWQQFEMBOYBZ-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.93
Rot. Bonds4

About ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 167438492) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID167438492
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Nameethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(Br)nc2n1CCN
InChIInChI=1S/C12H14BrN3O2/c1-2-18-12(17)9-7-8-3-4-10(13)15-11(8)16(9)6-5-14/h3-4,7H,2,5-6,14H2,1H3
InChIKeyJMFWQQFEMBOYBZ-UHFFFAOYSA-N
XLogP1.93
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
CID 67237221
ethyl 1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 171835145
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate
CID 170523084
ethyl 7-bromo-1-butylindole-2-carboxylate
CID 171662940
ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
CID 14595499
ethyl 1-(cyclopropylmethyl)-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 129231409
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
CID 142633823
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338
ethyl 6-ethylthieno[2,3-b]pyrrole-5-carboxylate
CID 118918143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate (CID 167438492) is ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2ccc(Br)nc2n1CCN.
What is the InChIKey of ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is JMFWQQFEMBOYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-2-18-12(17)9-7-8-3-4-10(13)15-11(8)16(9)6-5-14/h3-4,7H,2,5-6,14H2,1H3.
What are the key properties of ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 312.17 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-aminoethyl)-6-bromopyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 167438492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).