5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol

C31H27BrN8O3 — CID 157158712

IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol
SMILESBrc1cnc2[nH]ccc2c1.O=Cc1c[nH]c2ncc(CO)cc12.OCc1cnc2[nH]ccc2c1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H8N2O2.C8H8N2O.C7H5BrN2.C7H6N2/c12-4-6-1-8-7(5-13)3-11-9(8)10-2-6;11-5-6-3-7-1-2-9-8(7)10-4-6;8-6-3-5-1-2-9-7(5)10-4-6;1-2-6-3-5-9-7(6)8-4-1/h1-3,5,12H,4H2,(H,10,11);1-4,11H,5H2,(H,9,10);1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyAMCSTILMDNRALH-UHFFFAOYSA-N
MW639.51 g/mol
LogP5.81
Rot. Bonds3

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol

5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol (PubChem CID 157158712) has the molecular formula C31H27BrN8O3 and a molecular weight of 639.51 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol.

Molecular Properties

Compound Name5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol
PubChem CID157158712
Molecular FormulaC31H27BrN8O3
Molecular Weight639.51 g/mol
Exact Mass638.14
IUPAC Name5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol
SMILESBrc1cnc2[nH]ccc2c1.O=Cc1c[nH]c2ncc(CO)cc12.OCc1cnc2[nH]ccc2c1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C9H8N2O2.C8H8N2O.C7H5BrN2.C7H6N2/c12-4-6-1-8-7(5-13)3-11-9(8)10-2-6;11-5-6-3-7-1-2-9-8(7)10-4-6;8-6-3-5-1-2-9-7(5)10-4-6;1-2-6-3-5-9-7(6)8-4-1/h1-3,5,12H,4H2,(H,10,11);1-4,11H,5H2,(H,9,10);1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyAMCSTILMDNRALH-UHFFFAOYSA-N
XLogP5.81
TPSA172.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.51
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 157058212
5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;methane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 157300357
5-bromo-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
CID 158106087
5-bromo-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 158208647
(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl-(4-methylphenyl)methanol;dioxomanganese;4-methylbenzaldehyde;(4-methylphenyl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 158877504
5-bromo-1H-pyrrolo[2,3-b]pyridine;methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159263824
5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;(5-isocyanopyrrolo[2,3-b]pyridin-1-yl)phosphane;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methylpyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 159280457
(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid;1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;methanol;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 160267969
sodium;1-deuterio-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanol;3-(2-deuteriopropan-2-yl)-1-methylpyrrolo[2,3-b]pyridine;methane;1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1H-pyrrolo[2,3-b]pyridine;tetradeuterioboranuide;triphenylphosphane
CID 161225407
(3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 161266207
5-bromo-2-(cyclohexatrienyl)-1H-pyrrolo[2,3-b]pyridine;(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-pyridin-3-ylmethanol;(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-pyridin-3-ylmethanone;pyridine-3-carbaldehyde
CID 161585484
5-bromo-1H-pyrrolo[2,3-b]pyridine;5-methoxy-1H-pyrrolo[2,3-b]pyridine;5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine
CID 161603344

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol (CID 157158712) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol is Brc1cnc2[nH]ccc2c1.O=Cc1c[nH]c2ncc(CO)cc12.OCc1cnc2[nH]ccc2c1.c1cnc2[nH]ccc2c1.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol?
The InChIKey is AMCSTILMDNRALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C8H8N2O.C7H5BrN2.C7H6N2/c12-4-6-1-8-7(5-13)3-11-9(8)10-2-6;11-5-6-3-7-1-2-9-8(7)10-4-6;8-6-3-5-1-2-9-7(5)10-4-6;1-2-6-3-5-9-7(6)8-4-1/h1-3,5,12H,4H2,(H,10,11);1-4,11H,5H2,(H,9,10);1-4H,(H,9,10);1-5H,(H,8,9).
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol?
5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol has a molecular weight of 639.51 g/mol, XLogP of 5.81, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ylmethanol is sourced from PubChem (CID 157158712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).