3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid

C15H18N2O3 — CID 84743259

IUPAC3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid
SMILESCOc1cccc2c(CCC(=O)O)c3n(c12)CCNC3
InChIInChI=1S/C15H18N2O3/c1-20-13-4-2-3-11-10(5-6-14(18)19)12-9-16-7-8-17(12)15(11)13/h2-4,16H,5-9H2,1H3,(H,18,19)
InChIKeyUXOXEMRSASJMAX-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.77
Rot. Bonds4

About 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid

3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid (PubChem CID 84743259) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid
PubChem CID84743259
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid
SMILESCOc1cccc2c(CCC(=O)O)c3n(c12)CCNC3
InChIInChI=1S/C15H18N2O3/c1-20-13-4-2-3-11-10(5-6-14(18)19)12-9-16-7-8-17(12)15(11)13/h2-4,16H,5-9H2,1H3,(H,18,19)
InChIKeyUXOXEMRSASJMAX-UHFFFAOYSA-N
XLogP1.77
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole-10-carbaldehyde
CID 84740760
3-(6,9-dimethyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid
CID 84743197
6-methoxy-8-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-10-carboxylic acid
CID 84638105
6-methoxy-9-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-10-carboxylic acid
CID 84638111
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482
3-(2,6-dimethoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39288381
3-(2,6-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100789568
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
3-[2-[2-(2-methoxyphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22681770
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
11-[2-(2-methoxyphenoxy)ethyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;hydrochloride
CID 22720592
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid?
The IUPAC name of 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid (CID 84743259) is 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid.
What is the SMILES notation for 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid?
The canonical SMILES for 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid is COc1cccc2c(CCC(=O)O)c3n(c12)CCNC3.
What is the InChIKey of 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid?
The InChIKey is UXOXEMRSASJMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-20-13-4-2-3-11-10(5-6-14(18)19)12-9-16-7-8-17(12)15(11)13/h2-4,16H,5-9H2,1H3,(H,18,19).
What are the key properties of 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid?
3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)propanoic acid is sourced from PubChem (CID 84743259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).