3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid

C12H18N2O2 — CID 84788670

IUPAC3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2c(c1C(CN)C(=O)O)CCCC2
InChIInChI=1S/C12H18N2O2/c1-7-11(9(6-13)12(15)16)8-4-2-3-5-10(8)14-7/h9,14H,2-6,13H2,1H3,(H,15,16)
InChIKeyVMIWORQJYPHSBB-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.33
Rot. Bonds3

About 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid

3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid (PubChem CID 84788670) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
PubChem CID84788670
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2c(c1C(CN)C(=O)O)CCCC2
InChIInChI=1S/C12H18N2O2/c1-7-11(9(6-13)12(15)16)8-4-2-3-5-10(8)14-7/h9,14H,2-6,13H2,1H3,(H,15,16)
InChIKeyVMIWORQJYPHSBB-UHFFFAOYSA-N
XLogP1.33
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid (CID 84788670) is 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid is Cc1[nH]c2c(c1C(CN)C(=O)O)CCCC2.
What is the InChIKey of 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid?
The InChIKey is VMIWORQJYPHSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-7-11(9(6-13)12(15)16)8-4-2-3-5-10(8)14-7/h9,14H,2-6,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid?
3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-methyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 84788670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).