3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

C40H49BBr2N6O6 — CID 159584880

IUPAC3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1[nH]c2ncccc2c1Br.Cc1c(B2OC(C)(C)C(C)(C)O2)c2cccnc2n1C(=O)OC(C)(C)C.Cc1c(Br)c2cccnc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H7BrN2/c1-12-14(20-25-18(5,6)19(7,8)26-20)13-10-9-11-21-15(13)22(12)16(23)24-17(2,3)4;1-8-10(14)9-6-5-7-15-11(9)16(8)12(17)18-13(2,3)4;1-5-7(9)6-3-2-4-10-8(6)11-5/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,10,11)
InChIKeyMJMHHIZBEUYCMF-UHFFFAOYSA-N
MW880.49 g/mol
LogP9.95
Rot. Bonds1

About 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 159584880) has the molecular formula C40H49BBr2N6O6 and a molecular weight of 880.49 g/mol. Its IUPAC name is 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID159584880
Molecular FormulaC40H49BBr2N6O6
Molecular Weight880.49 g/mol
Exact Mass878.22
IUPAC Name3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1[nH]c2ncccc2c1Br.Cc1c(B2OC(C)(C)C(C)(C)O2)c2cccnc2n1C(=O)OC(C)(C)C.Cc1c(Br)c2cccnc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H7BrN2/c1-12-14(20-25-18(5,6)19(7,8)26-20)13-10-9-11-21-15(13)22(12)16(23)24-17(2,3)4;1-8-10(14)9-6-5-7-15-11(9)16(8)12(17)18-13(2,3)4;1-5-7(9)6-3-2-4-10-8(6)11-5/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,10,11)
InChIKeyMJMHHIZBEUYCMF-UHFFFAOYSA-N
XLogP9.95
TPSA135.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.49
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;bis(1-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158764071
3-bromo-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 161616387
1-Piperazinecarboxylic acid, 4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-, 1,1-dimethylethyl ester
CID 59744398
tert-butyl 4-[6-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate
CID 68230944
tert-butyl 3-bromo-5-(6-[(tert-butoxycarbonyl)amino]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
CID 68942205
tert-butyl (3R,4R)-3-(5-bromo-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidine-1-carboxylate
CID 70843088
tert-butyl [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl]carbamate
CID 86634451
1,1-dimethylethyl [1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-isoquinolinyl]carbamate
CID 86634459
tert-Butyl 4-(4-(6-bromo-7-(4-((1-methyl-1H-imidazol-5-yl)methyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)benzyl)piperazine-1-carboxylate
CID 86634665
tert-butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 90409446
1,1-Dimethylethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-piperidinecarboxylate
CID 90412263
tert-butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
CID 90413258

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 159584880) is 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is Cc1[nH]c2ncccc2c1Br.Cc1c(B2OC(C)(C)C(C)(C)O2)c2cccnc2n1C(=O)OC(C)(C)C.Cc1c(Br)c2cccnc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is MJMHHIZBEUYCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O4.C13H15BrN2O2.C8H7BrN2/c1-12-14(20-25-18(5,6)19(7,8)26-20)13-10-9-11-21-15(13)22(12)16(23)24-17(2,3)4;1-8-10(14)9-6-5-7-15-11(9)16(8)12(17)18-13(2,3)4;1-5-7(9)6-3-2-4-10-8(6)11-5/h9-11H,1-8H3;5-7H,1-4H3;2-4H,1H3,(H,10,11).
What are the key properties of 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?
3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 880.49 g/mol, XLogP of 9.95, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine;tert-butyl 3-bromo-2-methylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 159584880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).