4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate

C28H27Br3N6O2 — CID 160831216

IUPAC4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESBrc1ccnc2[nH]ccc12.Cc1cc(Br)c2cc[nH]c2n1.Cc1cc(Br)c2ccn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C13H15BrN2O2.C8H7BrN2.C7H5BrN2/c1-8-7-10(14)9-5-6-16(11(9)15-8)12(17)18-13(2,3)4;1-5-4-7(9)6-2-3-10-8(6)11-5;8-6-2-4-10-7-5(6)1-3-9-7/h5-7H,1-4H3;2-4H,1H3,(H,10,11);1-4H,(H,9,10)
InChIKeySGVCAKWHDCOJBZ-UHFFFAOYSA-N
MW719.28 g/mol
LogP8.85
Rot. Bonds

About 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate

4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 160831216) has the molecular formula C28H27Br3N6O2 and a molecular weight of 719.28 g/mol. Its IUPAC name is 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID160831216
Molecular FormulaC28H27Br3N6O2
Molecular Weight719.28 g/mol
Exact Mass715.97
IUPAC Name4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESBrc1ccnc2[nH]ccc12.Cc1cc(Br)c2cc[nH]c2n1.Cc1cc(Br)c2ccn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C13H15BrN2O2.C8H7BrN2.C7H5BrN2/c1-8-7-10(14)9-5-6-16(11(9)15-8)12(17)18-13(2,3)4;1-5-4-7(9)6-2-3-10-8(6)11-5;8-6-2-4-10-7-5(6)1-3-9-7/h5-7H,1-4H3;2-4H,1H3,(H,10,11);1-4H,(H,9,10)
InChIKeySGVCAKWHDCOJBZ-UHFFFAOYSA-N
XLogP8.85
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90412827
tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
CID 22965730
tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1,4-dimethyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
CID 59067864
4-[4-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 85472967
tert-butyl 4-[4-[3-cyano-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90408303
tert-butyl 3-[4-[2-(benzylamino)-5-fluoro-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90411557
tert-butyl 4-(4-(6-fluoropyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 90412644
1,1-Dimethylethyl 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-piperidinecarboxylate
CID 90412653
tert-butyl 3-[4-[6-(benzylamino)-4-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90413402
tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90413900
tert-butyl N-(2-fluoroethyl)-N-[6-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)-2-pyridinyl]carbamate
CID 118262483
tert-butyl N-(2-fluoroethyl)-N-[6-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]-2-pyridinyl]carbamate
CID 123370686

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate (CID 160831216) is 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate is Brc1ccnc2[nH]ccc12.Cc1cc(Br)c2cc[nH]c2n1.Cc1cc(Br)c2ccn(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is SGVCAKWHDCOJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2.C8H7BrN2.C7H5BrN2/c1-8-7-10(14)9-5-6-16(11(9)15-8)12(17)18-13(2,3)4;1-5-4-7(9)6-2-3-10-8(6)11-5;8-6-2-4-10-7-5(6)1-3-9-7/h5-7H,1-4H3;2-4H,1H3,(H,10,11);1-4H,(H,9,10).
What are the key properties of 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate?
4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 719.28 g/mol, XLogP of 8.85, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-1H-pyrrolo[2,3-b]pyridine;4-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-methylpyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 160831216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).