3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine

C16H17BrN2O — CID 69047763

IUPAC3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCOc1ccc(N2CC(Br)c3ccc(C)nc32)c(C)c1
InChIInChI=1S/C16H17BrN2O/c1-10-8-12(20-3)5-7-15(10)19-9-14(17)13-6-4-11(2)18-16(13)19/h4-8,14H,9H2,1-3H3
InChIKeyBKPFCUSZKJPINX-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.29
Rot. Bonds2

About 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine

3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 69047763) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
PubChem CID69047763
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCOc1ccc(N2CC(Br)c3ccc(C)nc32)c(C)c1
InChIInChI=1S/C16H17BrN2O/c1-10-8-12(20-3)5-7-15(10)19-9-14(17)13-6-4-11(2)18-16(13)19/h4-8,14H,9H2,1-3H3
InChIKeyBKPFCUSZKJPINX-UHFFFAOYSA-N
XLogP4.29
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate
CID 87669165
1-(4-methoxy-2-methylphenyl)imidazolidin-2-one
CID 115370632
1-(4-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 25155815
1-(4-methoxy-2-methylphenyl)-N-methylpiperidin-4-amine
CID 55129581
1-(4-methoxy-2-methylphenyl)-4-methylpiperazine
CID 21363831
(2R)-2-(4-methoxy-2-methylphenyl)azetidine
CID 130623728
1-(4-methoxy-2-methylphenyl)-3-(2-methylpropyl)piperazine
CID 64952586
5-ethyl-1-(4-methoxy-2-methylphenyl)-2-propan-2-ylpiperazine
CID 64942325
2-(4-methoxy-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929436
1-[3-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]imidazolidin-2-one
CID 11983543
2-[3-(4-methoxy-2-methylphenyl)imidazol-4-yl]piperidine
CID 114705681
3-bromo-6-methoxy-2,3-dihydroinden-1-one
CID 23250652

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The IUPAC name of 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine (CID 69047763) is 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine is COc1ccc(N2CC(Br)c3ccc(C)nc32)c(C)c1.
What is the InChIKey of 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The InChIKey is BKPFCUSZKJPINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-10-8-12(20-3)5-7-15(10)19-9-14(17)13-6-4-11(2)18-16(13)19/h4-8,14H,9H2,1-3H3.
What are the key properties of 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine?
3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 333.23 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 69047763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).