3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid

C14H19N3O2 — CID 86718979

IUPAC3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid
SMILESCNN(C)Cc1cc2ccccc2n1CCC(=O)O
InChIInChI=1S/C14H19N3O2/c1-15-16(2)10-12-9-11-5-3-4-6-13(11)17(12)8-7-14(18)19/h3-6,9,15H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyUZWPGWFJHUZGJD-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.68
Rot. Bonds6

About 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid

3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid (PubChem CID 86718979) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid
PubChem CID86718979
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid
SMILESCNN(C)Cc1cc2ccccc2n1CCC(=O)O
InChIInChI=1S/C14H19N3O2/c1-15-16(2)10-12-9-11-5-3-4-6-13(11)17(12)8-7-14(18)19/h3-6,9,15H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyUZWPGWFJHUZGJD-UHFFFAOYSA-N
XLogP1.68
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid (CID 86718979) is 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid is CNN(C)Cc1cc2ccccc2n1CCC(=O)O.
What is the InChIKey of 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid?
The InChIKey is UZWPGWFJHUZGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-15-16(2)10-12-9-11-5-3-4-6-13(11)17(12)8-7-14(18)19/h3-6,9,15H,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid?
3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 86718979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).