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

C14H19N3O2 — CID 79621679

IUPAC2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
SMILESCNCc1cn(CC(C)(C)C(=O)O)c2ncccc12
InChIInChI=1S/C14H19N3O2/c1-14(2,13(18)19)9-17-8-10(7-15-3)11-5-4-6-16-12(11)17/h4-6,8,15H,7,9H2,1-3H3,(H,18,19)
InChIKeyZDNUNYDEAUQWEA-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.87
Rot. Bonds5

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

2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid (PubChem CID 79621679) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
PubChem CID79621679
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
SMILESCNCc1cn(CC(C)(C)C(=O)O)c2ncccc12
InChIInChI=1S/C14H19N3O2/c1-14(2,13(18)19)9-17-8-10(7-15-3)11-5-4-6-16-12(11)17/h4-6,8,15H,7,9H2,1-3H3,(H,18,19)
InChIKeyZDNUNYDEAUQWEA-UHFFFAOYSA-N
XLogP1.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid (CID 79621679) is 2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid is CNCc1cn(CC(C)(C)C(=O)O)c2ncccc12.
What is the InChIKey of 2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
The InChIKey is ZDNUNYDEAUQWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,13(18)19)9-17-8-10(7-15-3)11-5-4-6-16-12(11)17/h4-6,8,15H,7,9H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid?
2,2-dimethyl-3-[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.87, 5 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-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 79621679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).