2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid

C16H23N3O2 — CID 79619622

IUPAC2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
SMILESCCCNCc1cn(CC(C)(C)C(=O)O)c2ncccc12
InChIInChI=1S/C16H23N3O2/c1-4-7-17-9-12-10-19(11-16(2,3)15(20)21)14-13(12)6-5-8-18-14/h5-6,8,10,17H,4,7,9,11H2,1-3H3,(H,20,21)
InChIKeyZQORDSSDFBOPAW-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.65
Rot. Bonds7

About 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid

2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid (PubChem CID 79619622) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
PubChem CID79619622
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
SMILESCCCNCc1cn(CC(C)(C)C(=O)O)c2ncccc12
InChIInChI=1S/C16H23N3O2/c1-4-7-17-9-12-10-19(11-16(2,3)15(20)21)14-13(12)6-5-8-18-14/h5-6,8,10,17H,4,7,9,11H2,1-3H3,(H,20,21)
InChIKeyZQORDSSDFBOPAW-UHFFFAOYSA-N
XLogP2.65
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
CID 79621679
N-[[1-(2-ethylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66411620
N-[[1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66412006
N-[[1-(3-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66411029
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 116617067
N-[[1-(1,2-oxazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66411229
N-[(1-octylpyrrolo[2,3-b]pyridin-3-yl)methyl]ethanamine
CID 66411018
N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-1-amine
CID 66412791
N-[[1-(2-pyrazol-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 66412190
butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66411609
3-[3-[(2-methoxyethylamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]propanamide
CID 66413413
N-[[1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 66410832

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid (CID 79619622) is 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid is CCCNCc1cn(CC(C)(C)C(=O)O)c2ncccc12.
What is the InChIKey of 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The InChIKey is ZQORDSSDFBOPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-7-17-9-12-10-19(11-16(2,3)15(20)21)14-13(12)6-5-8-18-14/h5-6,8,10,17H,4,7,9,11H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 79619622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).