3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid

C14H18N2O2 — CID 117368315

IUPAC3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid
SMILESCc1c(C)n(C)c2cc(C(N)CC(=O)O)ccc12
InChIInChI=1S/C14H18N2O2/c1-8-9(2)16(3)13-6-10(4-5-11(8)13)12(15)7-14(17)18/h4-6,12H,7,15H2,1-3H3,(H,17,18)
InChIKeyVNOUBSCZCWJQLU-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.27
Rot. Bonds3

About 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid

3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid (PubChem CID 117368315) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid
PubChem CID117368315
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid
SMILESCc1c(C)n(C)c2cc(C(N)CC(=O)O)ccc12
InChIInChI=1S/C14H18N2O2/c1-8-9(2)16(3)13-6-10(4-5-11(8)13)12(15)7-14(17)18/h4-6,12H,7,15H2,1-3H3,(H,17,18)
InChIKeyVNOUBSCZCWJQLU-UHFFFAOYSA-N
XLogP2.27
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,3-trimethylindol-6-yl)ethanol
CID 117291889
3-amino-3-(1-methylindol-6-yl)propanoic acid
CID 82614847
2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid
CID 117365476
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396464
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
1-(1,2,3-trimethylindol-6-yl)propan-2-amine
CID 117308494
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
3-amino-3-(3-ethyl-4-fluorophenyl)propanoic acid
CID 117301399

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid?
The IUPAC name of 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid (CID 117368315) is 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid is Cc1c(C)n(C)c2cc(C(N)CC(=O)O)ccc12.
What is the InChIKey of 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid?
The InChIKey is VNOUBSCZCWJQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-8-9(2)16(3)13-6-10(4-5-11(8)13)12(15)7-14(17)18/h4-6,12H,7,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid?
3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid is sourced from PubChem (CID 117368315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).