2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid

C15H17NO2 — CID 28599761

IUPAC2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
SMILESCC(C)=CCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C15H17NO2/c1-11(2)7-8-16-10-12(9-15(17)18)13-5-3-4-6-14(13)16/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyWBUAEYITWRBBBE-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.23
Rot. Bonds4

About 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid

2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid (PubChem CID 28599761) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
PubChem CID28599761
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
SMILESCC(C)=CCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C15H17NO2/c1-11(2)7-8-16-10-12(9-15(17)18)13-5-3-4-6-14(13)16/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyWBUAEYITWRBBBE-UHFFFAOYSA-N
XLogP3.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
2-[1-(3,3-dimethylbutyl)indol-3-yl]acetic acid
CID 61481379
2-(1-but-3-ynylindol-3-yl)acetic acid
CID 63655086
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716
2-[1-(3-ethoxypropyl)indol-3-yl]acetic acid
CID 65175428
2-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]acetic acid
CID 22170985
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-(furan-3-ylmethyl)indol-3-yl]acetic acid
CID 83171441
2-[1-[(2-methyltetrazol-5-yl)methyl]indol-3-yl]acetic acid
CID 107043934

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid (CID 28599761) is 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid is CC(C)=CCn1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid?
The InChIKey is WBUAEYITWRBBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-11(2)7-8-16-10-12(9-15(17)18)13-5-3-4-6-14(13)16/h3-7,10H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid?
2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid has a molecular weight of 243.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid is sourced from PubChem (CID 28599761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).