3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C34H32Br2N6O4 — CID 158563616

IUPAC3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1c[nH]c2ncccc12.CC(C)(C)OC(=O)n1cc(Br)c2cccnc21.COc1ccc(-c2c[nH]c3ncccc23)cc1OC
InChIInChI=1S/C15H14N2O2.C12H13BrN2O2.C7H5BrN2/c1-18-13-6-5-10(8-14(13)19-2)12-9-17-15-11(12)4-3-7-16-15;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;8-6-4-10-7-5(6)2-1-3-9-7/h3-9H,1-2H3,(H,16,17);4-7H,1-3H3;1-4H,(H,9,10)
InChIKeyHRERNARHMZLISS-UHFFFAOYSA-N
MW748.48 g/mol
LogP9.15
Rot. Bonds3

About 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158563616) has the molecular formula C34H32Br2N6O4 and a molecular weight of 748.48 g/mol. Its IUPAC name is 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID158563616
Molecular FormulaC34H32Br2N6O4
Molecular Weight748.48 g/mol
Exact Mass746.09
IUPAC Name3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1c[nH]c2ncccc12.CC(C)(C)OC(=O)n1cc(Br)c2cccnc21.COc1ccc(-c2c[nH]c3ncccc23)cc1OC
InChIInChI=1S/C15H14N2O2.C12H13BrN2O2.C7H5BrN2/c1-18-13-6-5-10(8-14(13)19-2)12-9-17-15-11(12)4-3-7-16-15;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;8-6-4-10-7-5(6)2-1-3-9-7/h3-9H,1-2H3,(H,16,17);4-7H,1-3H3;1-4H,(H,9,10)
InChIKeyHRERNARHMZLISS-UHFFFAOYSA-N
XLogP9.15
TPSA119.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.48
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,4-Dimethoxyphenyl)-3-(4-pyridinyl)-1h-pyrrolo[2,3-b]pyridine
CID 11953179
3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 118709544
3-(3,4-dimethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 118709545
3-(3,4-dimethoxyphenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 177374376
4-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]morpholine
CID 177374378
3-(3,4-dimethoxyphenyl)-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 177374379
5-[5-(3,4-dimethoxy-phenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylamine
CID 16039149
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44632631
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44634279
{5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxy-methyl]-pyridin-2-yl}-(6-methoxy-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 58259147
4-[5-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine
CID 59699813
5-(3,4-dimethoxyphenyl)-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 59699925

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 158563616) is 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is Brc1c[nH]c2ncccc12.CC(C)(C)OC(=O)n1cc(Br)c2cccnc21.COc1ccc(-c2c[nH]c3ncccc23)cc1OC.
What is the InChIKey of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HRERNARHMZLISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2.C12H13BrN2O2.C7H5BrN2/c1-18-13-6-5-10(8-14(13)19-2)12-9-17-15-11(12)4-3-7-16-15;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;8-6-4-10-7-5(6)2-1-3-9-7/h3-9H,1-2H3,(H,16,17);4-7H,1-3H3;1-4H,(H,9,10).
What are the key properties of 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 748.48 g/mol, XLogP of 9.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate;3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158563616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).