4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine

C28H35BrN6O2 — CID 158112837

IUPAC4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine
SMILESC1CCNCC1.Cn1cc(C=O)c2c(Br)ccnc21.Cn1cc(C=O)c2c(N3CCCCC3)ccnc21
InChIInChI=1S/C14H17N3O.C9H7BrN2O.C5H11N/c1-16-9-11(10-18)13-12(5-6-15-14(13)16)17-7-3-2-4-8-17;1-12-4-6(5-13)8-7(10)2-3-11-9(8)12;1-2-4-6-5-3-1/h5-6,9-10H,2-4,7-8H2,1H3;2-5H,1H3;6H,1-5H2
InChIKeyFQQLPEPFOWWHCJ-UHFFFAOYSA-N
MW567.53 g/mol
LogP5.28
Rot. Bonds3

About 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine

4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine (PubChem CID 158112837) has the molecular formula C28H35BrN6O2 and a molecular weight of 567.53 g/mol. Its IUPAC name is 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine.

Molecular Properties

Compound Name4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine
PubChem CID158112837
Molecular FormulaC28H35BrN6O2
Molecular Weight567.53 g/mol
Exact Mass566.20
IUPAC Name4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine
SMILESC1CCNCC1.Cn1cc(C=O)c2c(Br)ccnc21.Cn1cc(C=O)c2c(N3CCCCC3)ccnc21
InChIInChI=1S/C14H17N3O.C9H7BrN2O.C5H11N/c1-16-9-11(10-18)13-12(5-6-15-14(13)16)17-7-3-2-4-8-17;1-12-4-6(5-13)8-7(10)2-3-11-9(8)12;1-2-4-6-5-3-1/h5-6,9-10H,2-4,7-8H2,1H3;2-5H,1H3;6H,1-5H2
InChIKeyFQQLPEPFOWWHCJ-UHFFFAOYSA-N
XLogP5.28
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine with MolForge

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Related Compounds

2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683675
N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide
CID 90683978
5-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 176656235
1-Phenyl-2-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 11392610
2-piperazin-1-yl-1-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 11489516
N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 21110030
N-(4-(4-(2-aminoacetyl)piperazin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)nicotinamide
CID 44198123
N-(4-(4-(3-aminopropanoyl)piperazin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyri din-3-yl)nicotinamide
CID 44198124
N-(5-bromo-4-(4-(3-(isopropylamino)propanoyl)piperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)nicotinamide
CID 44198125
N-[5-bromo-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44198254
N-[5-bromo-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44198255
N-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 44468331

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine?
The IUPAC name of 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine (CID 158112837) is 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine.
What is the SMILES notation for 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine?
The canonical SMILES for 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine is C1CCNCC1.Cn1cc(C=O)c2c(Br)ccnc21.Cn1cc(C=O)c2c(N3CCCCC3)ccnc21.
What is the InChIKey of 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine?
The InChIKey is FQQLPEPFOWWHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.C9H7BrN2O.C5H11N/c1-16-9-11(10-18)13-12(5-6-15-14(13)16)17-7-3-2-4-8-17;1-12-4-6(5-13)8-7(10)2-3-11-9(8)12;1-2-4-6-5-3-1/h5-6,9-10H,2-4,7-8H2,1H3;2-5H,1H3;6H,1-5H2.
What are the key properties of 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine?
4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine has a molecular weight of 567.53 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-methyl-4-piperidin-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde;piperidine is sourced from PubChem (CID 158112837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).