2-(1-but-3-ynylindol-3-yl)acetic acid

C14H13NO2 — CID 63655086

IUPAC2-(1-but-3-ynylindol-3-yl)acetic acid
SMILESC#CCCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C14H13NO2/c1-2-3-8-15-10-11(9-14(16)17)12-6-4-5-7-13(12)15/h1,4-7,10H,3,8-9H2,(H,16,17)
InChIKeySFIVALDLGNSOCR-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.29
Rot. Bonds4

About 2-(1-but-3-ynylindol-3-yl)acetic acid

2-(1-but-3-ynylindol-3-yl)acetic acid (PubChem CID 63655086) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(1-but-3-ynylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-but-3-ynylindol-3-yl)acetic acid
PubChem CID63655086
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-(1-but-3-ynylindol-3-yl)acetic acid
SMILESC#CCCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C14H13NO2/c1-2-3-8-15-10-11(9-14(16)17)12-6-4-5-7-13(12)15/h1,4-7,10H,3,8-9H2,(H,16,17)
InChIKeySFIVALDLGNSOCR-UHFFFAOYSA-N
XLogP2.29
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.29
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

2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
CID 28599811
2-[1-(2-piperidin-1-ylethyl)indol-3-yl]acetic acid
CID 28783033
2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid
CID 61481379
2-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]acetic acid
CID 61493986
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
CID 28599761
2-[1-(3-ethoxypropyl)indol-3-yl]acetic acid
CID 65175428
3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid
CID 28600015
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716
N-but-3-ynyl-2-(1-methylindol-3-yl)acetamide
CID 90537865
2-[1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]acetic acid
CID 118726280

Frequently Asked Questions

What is the IUPAC name of 2-(1-but-3-ynylindol-3-yl)acetic acid?
The IUPAC name of 2-(1-but-3-ynylindol-3-yl)acetic acid (CID 63655086) is 2-(1-but-3-ynylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-but-3-ynylindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-but-3-ynylindol-3-yl)acetic acid is C#CCCn1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-(1-but-3-ynylindol-3-yl)acetic acid?
The InChIKey is SFIVALDLGNSOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-3-8-15-10-11(9-14(16)17)12-6-4-5-7-13(12)15/h1,4-7,10H,3,8-9H2,(H,16,17).
What are the key properties of 2-(1-but-3-ynylindol-3-yl)acetic acid?
2-(1-but-3-ynylindol-3-yl)acetic acid has a molecular weight of 227.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-but-3-ynylindol-3-yl)acetic acid is sourced from PubChem (CID 63655086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).