2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid

C21H23NO4 — CID 25008196

IUPAC2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid
SMILESCCCCn1cc(OCC(=O)O)c2cc(-c3ccc(OC)cc3)ccc21
InChIInChI=1S/C21H23NO4/c1-3-4-11-22-13-20(26-14-21(23)24)18-12-16(7-10-19(18)22)15-5-8-17(25-2)9-6-15/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,24)
InChIKeyUNTUJOWGSJHXNV-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.58
Rot. Bonds8

About 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid

2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid (PubChem CID 25008196) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid
PubChem CID25008196
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid
SMILESCCCCn1cc(OCC(=O)O)c2cc(-c3ccc(OC)cc3)ccc21
InChIInChI=1S/C21H23NO4/c1-3-4-11-22-13-20(26-14-21(23)24)18-12-16(7-10-19(18)22)15-5-8-17(25-2)9-6-15/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,24)
InChIKeyUNTUJOWGSJHXNV-UHFFFAOYSA-N
XLogP4.58
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
CID 131970444
5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione
CID 138622675
1-butyl-3-(4-methoxybenzoyl)quinolin-4-one
CID 23634666
2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate
CID 141093705
5-(4-methoxyphenyl)-1,3-dimethylindole-2-carboxamide
CID 174893030
2-[1-(2-aminoethyl)-6-methoxyindol-3-yl]acetic acid
CID 83945216
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
2-(1-butyl-6-methoxyindol-3-yl)ethanamine
CID 83948665
2-(2-fluoro-5-methoxyphenoxy)acetic acid
CID 84669223
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]phenoxy]acetic acid
CID 138532303
2-[5-methoxy-2-(trifluoromethyl)phenoxy]acetic acid
CID 142685473

Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid (CID 25008196) is 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid is CCCCn1cc(OCC(=O)O)c2cc(-c3ccc(OC)cc3)ccc21.
What is the InChIKey of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid?
The InChIKey is UNTUJOWGSJHXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-4-11-22-13-20(26-14-21(23)24)18-12-16(7-10-19(18)22)15-5-8-17(25-2)9-6-15/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid?
2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid has a molecular weight of 353.42 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid is sourced from PubChem (CID 25008196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).