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

C32H34Br2N6O4 — CID 158586192

IUPAC3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESBrc1c[nH]c2cnccc12.CC(C)(C)OC(=O)n1cc(Br)c2ccncc21.Cc1cn(C(=O)OC(C)(C)C)c2cnccc12
InChIInChI=1S/C13H16N2O2.C12H13BrN2O2.C7H5BrN2/c1-9-8-15(12(16)17-13(2,3)4)11-7-14-6-5-10(9)11;1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15;8-6-3-10-7-4-9-2-1-5(6)7/h5-8H,1-4H3;4-7H,1-3H3;1-4,10H
InChIKeyHTVWOXKFQVQLPD-UHFFFAOYSA-N
MW726.47 g/mol
LogP9.04
Rot. Bonds

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

3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 158586192) has the molecular formula C32H34Br2N6O4 and a molecular weight of 726.47 g/mol. Its IUPAC name is 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Name3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID158586192
Molecular FormulaC32H34Br2N6O4
Molecular Weight726.47 g/mol
Exact Mass724.10
IUPAC Name3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESBrc1c[nH]c2cnccc12.CC(C)(C)OC(=O)n1cc(Br)c2ccncc21.Cc1cn(C(=O)OC(C)(C)C)c2cnccc12
InChIInChI=1S/C13H16N2O2.C12H13BrN2O2.C7H5BrN2/c1-9-8-15(12(16)17-13(2,3)4)11-7-14-6-5-10(9)11;1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15;8-6-3-10-7-4-9-2-1-5(6)7/h5-8H,1-4H3;4-7H,1-3H3;1-4,10H
InChIKeyHTVWOXKFQVQLPD-UHFFFAOYSA-N
XLogP9.04
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.47
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)prop-2-enyl]indole-1-carboxylate
CID 101878835
tert-butyl 4-(6-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate
CID 68230857
tert-butyl N-[3-(2-aminoethyl)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl]carbamate
CID 91598292
3-bromo-1H-pyrrolo[2,3-c]pyridin-5-amine;tert-butyl 5-acetamido-3-bromopyrrolo[2,3-c]pyridine-1-carboxylate
CID 139485187
tert-butyl 3-[[[5-[[1H-indol-3-ylmethyl(methyl)amino]methyl]pyrazin-2-yl]methyl-methylamino]methyl]indole-1-carboxylate
CID 141350559
tert-butyl 4-(3-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate
CID 148292720
tert-butyl 4-(3-bromo-1H-pyrrolo[2,3-c]pyridin-5-yl)piperidine-1-carboxylate
CID 151220884
tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 153286696
tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 156711380
tert-butyl N-[(1S)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)ethyl]carbamate
CID 157189974
tert-butyl N-(5-bromo-3-pyridinyl)carbamate;tert-butyl N-[5-(1-methylpyrrol-2-yl)-3-pyridinyl]carbamate;5-(1-methylpyrrol-2-yl)pyridin-3-amine;1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;hydrochloride
CID 157502962
5-bromo-1H-indole;[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-butyltin;5-bromo-2-(3H-pyrrol-4-yl)-1H-indole;octane
CID 157685311

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate (CID 158586192) is 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate is Brc1c[nH]c2cnccc12.CC(C)(C)OC(=O)n1cc(Br)c2ccncc21.Cc1cn(C(=O)OC(C)(C)C)c2cnccc12.
What is the InChIKey of 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is HTVWOXKFQVQLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C12H13BrN2O2.C7H5BrN2/c1-9-8-15(12(16)17-13(2,3)4)11-7-14-6-5-10(9)11;1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15;8-6-3-10-7-4-9-2-1-5(6)7/h5-8H,1-4H3;4-7H,1-3H3;1-4,10H.
What are the key properties of 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 726.47 g/mol, XLogP of 9.04, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1H-pyrrolo[2,3-c]pyridine;tert-butyl 3-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-methylpyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 158586192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).