3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate

C19H18Br2N4O2 — CID 161142330

IUPAC3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate
SMILESBrc1c[nH]c2cccnc12.CC(C)(C)OC(=O)n1cc(Br)c2ncccc21
InChIInChI=1S/C12H13BrN2O2.C7H5BrN2/c1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10;8-5-4-10-6-2-1-3-9-7(5)6/h4-7H,1-3H3;1-4,10H
InChIKeyUNPNIMUQUAIMDL-UHFFFAOYSA-N
MW494.19 g/mol
LogP5.91
Rot. Bonds

About 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate

3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 161142330) has the molecular formula C19H18Br2N4O2 and a molecular weight of 494.19 g/mol. Its IUPAC name is 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID161142330
Molecular FormulaC19H18Br2N4O2
Molecular Weight494.19 g/mol
Exact Mass491.98
IUPAC Name3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate
SMILESBrc1c[nH]c2cccnc12.CC(C)(C)OC(=O)n1cc(Br)c2ncccc21
InChIInChI=1S/C12H13BrN2O2.C7H5BrN2/c1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10;8-5-4-10-6-2-1-3-9-7(5)6/h4-7H,1-3H3;1-4,10H
InChIKeyUNPNIMUQUAIMDL-UHFFFAOYSA-N
XLogP5.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.19
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-Dimethylethyl 3-bromo-1H-pyrrolo(3,2-b)pyridine-1-carboxylate
CID 68565718
1,1-Dimethylethyl 4-(1H-pyrrolo[3,2-b]pyridin-7-yl)-1-piperazinecarboxylate
CID 69556727
Tert-butyl 3-bromo-6-fluoro-2-methylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 130335677
tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 142466199
tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 142466242
tert-butyl N-[(1R)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 154628997
Tert-butyl 3-bromo-6-fluoro-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 167350837
Tert-butyl 6-bromo-3-fluoropyrrolo[3,2-b]pyridine-1-carboxylate
CID 171850723
Tert-butyl 5-bromo-2-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]indole-1-carboxylate
CID 11533074
tert-butyl 3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylate
CID 57421420
tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 57613589
tert-butyl 4-{1H-pyrrolo[3,2-b]pyridin-3-yl}piperidine-1-carboxylate
CID 57613646

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate (CID 161142330) is 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate is Brc1c[nH]c2cccnc12.CC(C)(C)OC(=O)n1cc(Br)c2ncccc21.
What is the InChIKey of 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is UNPNIMUQUAIMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C7H5BrN2/c1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10;8-5-4-10-6-2-1-3-9-7(5)6/h4-7H,1-3H3;1-4,10H.
What are the key properties of 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate?
3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 494.19 g/mol, XLogP of 5.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1H-pyrrolo[3,2-b]pyridine;tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 161142330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).