2-(1H-indol-3-ylmethylamino)propanoic acid

C12H14N2O2 — CID 62324113

IUPAC2-(1H-indol-3-ylmethylamino)propanoic acid
SMILESCC(NCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-8(12(15)16)13-6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,13-14H,6H2,1H3,(H,15,16)
InChIKeyCFTRWNHKBXESLH-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.73
Rot. Bonds4

About 2-(1H-indol-3-ylmethylamino)propanoic acid

2-(1H-indol-3-ylmethylamino)propanoic acid (PubChem CID 62324113) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethylamino)propanoic acid
PubChem CID62324113
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(1H-indol-3-ylmethylamino)propanoic acid
SMILESCC(NCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-8(12(15)16)13-6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,13-14H,6H2,1H3,(H,15,16)
InChIKeyCFTRWNHKBXESLH-UHFFFAOYSA-N
XLogP1.73
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 61057745
(2R)-2-(1H-indol-3-ylmethylamino)propan-1-ol
CID 114985544
1-(1H-indol-3-ylmethylamino)ethanesulfonic acid
CID 177255984
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
(2R)-N-(1H-indol-3-ylmethyl)butan-2-amine
CID 92864086
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
2-(1H-indol-3-ylmethylamino)propanenitrile
CID 115130152
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
2-(1H-indol-3-ylmethylamino)-N-methylacetamide
CID 60664269
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethylamino)propanoic acid?
The IUPAC name of 2-(1H-indol-3-ylmethylamino)propanoic acid (CID 62324113) is 2-(1H-indol-3-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-(1H-indol-3-ylmethylamino)propanoic acid?
The canonical SMILES for 2-(1H-indol-3-ylmethylamino)propanoic acid is CC(NCc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1H-indol-3-ylmethylamino)propanoic acid?
The InChIKey is CFTRWNHKBXESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(12(15)16)13-6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,13-14H,6H2,1H3,(H,15,16).
What are the key properties of 2-(1H-indol-3-ylmethylamino)propanoic acid?
2-(1H-indol-3-ylmethylamino)propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethylamino)propanoic acid is sourced from PubChem (CID 62324113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).