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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Related Compounds

4-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]butan-2-one
CID 177057739
N-(5-formamidopentyl)-3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanamide
CID 118109462
(4S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
CID 118121238
3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
CID 138744679
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanamide
CID 146535745
(4S)-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxo-5-[2-[2-[2-(pentacosanoylamino)ethoxy]ethoxy]ethylamino]pentanoic acid
CID 155184065
N-dec-1-en-2-yl-N'-[4-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]but-1-en-2-yl]pentane-1,5-diamine
CID 146227897
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanamide
CID 146673229
4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-[2-[2-[3-[methyl(1-oxopropan-2-yl)amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 175745631
3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[4-[methyl(1-oxopropan-2-yl)amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid
CID 142732780
CID 174007402
CID 174007402
3-[2-[2-[3-[(1-ethoxy-1-oxopropan-2-yl)-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid
CID 175745649

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).