3-(7-ethynyl-1-methylindol-3-yl)propanoic acid

C14H13NO2 — CID 138576740

IUPAC3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
SMILESC#Cc1cccc2c(CCC(=O)O)cn(C)c12
InChIInChI=1S/C14H13NO2/c1-3-10-5-4-6-12-11(7-8-13(16)17)9-15(2)14(10)12/h1,4-6,9H,7-8H2,2H3,(H,16,17)
InChIKeyRQCOLUGRRPISJC-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.18
Rot. Bonds3

About 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid

3-(7-ethynyl-1-methylindol-3-yl)propanoic acid (PubChem CID 138576740) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
PubChem CID138576740
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
SMILESC#Cc1cccc2c(CCC(=O)O)cn(C)c12
InChIInChI=1S/C14H13NO2/c1-3-10-5-4-6-12-11(7-8-13(16)17)9-15(2)14(10)12/h1,4-6,9H,7-8H2,2H3,(H,16,17)
InChIKeyRQCOLUGRRPISJC-UHFFFAOYSA-N
XLogP2.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
CID 117197320
2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
CID 122499531
3-(7-cyclopropyl-1-methylindol-3-yl)propanoic acid
CID 134481132
4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid
CID 152770904
3-(7-chloro-1-ethylindol-3-yl)propanoic acid
CID 117197744
3-(6-hydroxy-1-methylindol-3-yl)propanoic acid
CID 71537680
3-(5,7-dimethoxy-1-methylindol-3-yl)propanoic acid
CID 82501282
3-[1-(2-ethoxyethyl)indol-3-yl]propanoic acid
CID 43457264
3-[1-(3-hydroxy-3-methylbutyl)indol-3-yl]propanoic acid
CID 79354758
3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
CID 118899420
3-(3-chloro-2-hydroxyphenyl)propanoic acid
CID 54416196
3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid
CID 89124949

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid?
The IUPAC name of 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid (CID 138576740) is 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid?
The canonical SMILES for 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid is C#Cc1cccc2c(CCC(=O)O)cn(C)c12.
What is the InChIKey of 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid?
The InChIKey is RQCOLUGRRPISJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-3-10-5-4-6-12-11(7-8-13(16)17)9-15(2)14(10)12/h1,4-6,9H,7-8H2,2H3,(H,16,17).
What are the key properties of 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid?
3-(7-ethynyl-1-methylindol-3-yl)propanoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethynyl-1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 138576740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).