3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid

C14H20N4O2 — CID 174117212

IUPAC3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1c(C)n(C)c2c(N)ccc(N)c12)C(=O)O
InChIInChI=1S/C14H20N4O2/c1-7-8(6-11(17-2)14(19)20)12-9(15)4-5-10(16)13(12)18(7)3/h4-5,11,17H,6,15-16H2,1-3H3,(H,19,20)
InChIKeyCRQSQETYYCQCOR-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.87
Rot. Bonds4

About 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid

3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid (PubChem CID 174117212) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid
PubChem CID174117212
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1c(C)n(C)c2c(N)ccc(N)c12)C(=O)O
InChIInChI=1S/C14H20N4O2/c1-7-8(6-11(17-2)14(19)20)12-9(15)4-5-10(16)13(12)18(7)3/h4-5,11,17H,6,15-16H2,1-3H3,(H,19,20)
InChIKeyCRQSQETYYCQCOR-UHFFFAOYSA-N
XLogP0.87
TPSA106.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid (CID 174117212) is 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid is CNC(Cc1c(C)n(C)c2c(N)ccc(N)c12)C(=O)O.
What is the InChIKey of 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid?
The InChIKey is CRQSQETYYCQCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-7-8(6-11(17-2)14(19)20)12-9(15)4-5-10(16)13(12)18(7)3/h4-5,11,17H,6,15-16H2,1-3H3,(H,19,20).
What are the key properties of 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid?
3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-diamino-1,2-dimethylindol-3-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 174117212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).