acetic acid;1-butylindole

C14H19NO2 — CID 162326365

IUPACacetic acid;1-butylindole
SMILESCC(=O)O.CCCCn1ccc2ccccc21
InChIInChI=1S/C12H15N.C2H4O2/c1-2-3-9-13-10-8-11-6-4-5-7-12(11)13;1-2(3)4/h4-8,10H,2-3,9H2,1H3;1H3,(H,3,4)
InChIKeyJSRREYNZHKRISO-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.53
Rot. Bonds3

About acetic acid;1-butylindole

acetic acid;1-butylindole (PubChem CID 162326365) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is acetic acid;1-butylindole.

Molecular Properties

Compound Nameacetic acid;1-butylindole
PubChem CID162326365
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameacetic acid;1-butylindole
SMILESCC(=O)O.CCCCn1ccc2ccccc21
InChIInChI=1S/C12H15N.C2H4O2/c1-2-3-9-13-10-8-11-6-4-5-7-12(11)13;1-2(3)4/h4-8,10H,2-3,9H2,1H3;1H3,(H,3,4)
InChIKeyJSRREYNZHKRISO-UHFFFAOYSA-N
XLogP3.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-indol-1-ylheptan-4-one
CID 142802450
1-(3-ethylsulfonylpropyl)indole
CID 65097244
4-indol-1-yl-2,2-dimethylbutanoic acid
CID 65248466
1-(3-fluoropropyl)indole
CID 81113690
3-indol-1-ylpropan-1-amine
CID 2512786
1-(2-phenylethyl)indole
CID 12601752
1-(3-iodopropyl)indole
CID 11323600
3-indol-1-ylpropane-1-thiol
CID 139540347
2,2-difluoro-N-(3-indol-1-ylpropyl)acetamide
CID 113218212
methanamine;1-(2-phenylethyl)indole
CID 144619116
2-[3-indol-1-ylpropanoyl(propyl)amino]acetic acid
CID 119205084
N-benzyl-N-ethyl-4-indol-1-ylbutan-1-amine
CID 141012625

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-butylindole?
The IUPAC name of acetic acid;1-butylindole (CID 162326365) is acetic acid;1-butylindole.
What is the SMILES notation for acetic acid;1-butylindole?
The canonical SMILES for acetic acid;1-butylindole is CC(=O)O.CCCCn1ccc2ccccc21.
What is the InChIKey of acetic acid;1-butylindole?
The InChIKey is JSRREYNZHKRISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C2H4O2/c1-2-3-9-13-10-8-11-6-4-5-7-12(11)13;1-2(3)4/h4-8,10H,2-3,9H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-butylindole?
acetic acid;1-butylindole has a molecular weight of 233.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-butylindole is sourced from PubChem (CID 162326365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).