3-amino-3-(1-methylindol-6-yl)propanoic acid

C12H14N2O2 — CID 82614847

IUPAC3-amino-3-(1-methylindol-6-yl)propanoic acid
SMILESCn1ccc2ccc(C(N)CC(=O)O)cc21
InChIInChI=1S/C12H14N2O2/c1-14-5-4-8-2-3-9(6-11(8)14)10(13)7-12(15)16/h2-6,10H,7,13H2,1H3,(H,15,16)
InChIKeySLBCNQFMBVYFQA-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.65
Rot. Bonds3

About 3-amino-3-(1-methylindol-6-yl)propanoic acid

3-amino-3-(1-methylindol-6-yl)propanoic acid (PubChem CID 82614847) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-amino-3-(1-methylindol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(1-methylindol-6-yl)propanoic acid
PubChem CID82614847
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-amino-3-(1-methylindol-6-yl)propanoic acid
SMILESCn1ccc2ccc(C(N)CC(=O)O)cc21
InChIInChI=1S/C12H14N2O2/c1-14-5-4-8-2-3-9(6-11(8)14)10(13)7-12(15)16/h2-6,10H,7,13H2,1H3,(H,15,16)
InChIKeySLBCNQFMBVYFQA-UHFFFAOYSA-N
XLogP1.65
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-hydroxy-2-(1-methylindol-6-yl)acetate
CID 117312084
3-amino-3-(1,2,3-trimethylindol-6-yl)propanoic acid
CID 117368315
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
1-(cyclopropylmethyl)-3-[1-(1-methylindol-6-yl)ethyl]urea
CID 155958370
1-methylindole-6-carboxamide
CID 22245947
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid
CID 117410418
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1-methylindol-6-yl)propanoic acid?
The IUPAC name of 3-amino-3-(1-methylindol-6-yl)propanoic acid (CID 82614847) is 3-amino-3-(1-methylindol-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(1-methylindol-6-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(1-methylindol-6-yl)propanoic acid is Cn1ccc2ccc(C(N)CC(=O)O)cc21.
What is the InChIKey of 3-amino-3-(1-methylindol-6-yl)propanoic acid?
The InChIKey is SLBCNQFMBVYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14-5-4-8-2-3-9(6-11(8)14)10(13)7-12(15)16/h2-6,10H,7,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-3-(1-methylindol-6-yl)propanoic acid?
3-amino-3-(1-methylindol-6-yl)propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.65, 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-methylindol-6-yl)propanoic acid is sourced from PubChem (CID 82614847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).