4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid

C20H21NO4 — CID 110830964

IUPAC4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
SMILESCCOc1ccc2c(ccn2CCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H21NO4/c1-2-24-18-8-9-19-16(14-18)10-12-21(19)11-3-13-25-17-6-4-15(5-7-17)20(22)23/h4-10,12,14H,2-3,11,13H2,1H3,(H,22,23)
InChIKeySWKMMNQTOONBLW-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.21
Rot. Bonds8

About 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid

4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid (PubChem CID 110830964) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
PubChem CID110830964
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
SMILESCCOc1ccc2c(ccn2CCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H21NO4/c1-2-24-18-8-9-19-16(14-18)10-12-21(19)11-3-13-25-17-6-4-15(5-7-17)20(22)23/h4-10,12,14H,2-3,11,13H2,1H3,(H,22,23)
InChIKeySWKMMNQTOONBLW-UHFFFAOYSA-N
XLogP4.21
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenoxy)propyl]-5-ethoxyindole
CID 110830948
5-ethoxy-1-(3-ethylsulfonylpropyl)indole
CID 116623921
5-methoxy-1-(3-phenoxypropyl)indole
CID 110831444
4-(5-ethoxyindol-1-yl)butanenitrile
CID 110830965
(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
CID 80643451
4-(5-ethoxyindol-1-yl)butan-2-ol
CID 116624097
3-(5-ethoxyindol-1-yl)propanal
CID 80643533
N-methyl-4-(5-propoxyindol-1-yl)butanamide
CID 116625559
5-(5-propoxyindol-1-yl)pentanehydrazide
CID 80649567
4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid
CID 10665094
1-(2-tert-butylsulfonylethyl)-5-ethoxyindole
CID 106731679
(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 80643016

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid?
The IUPAC name of 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid (CID 110830964) is 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid is CCOc1ccc2c(ccn2CCCOc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid?
The InChIKey is SWKMMNQTOONBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-24-18-8-9-19-16(14-18)10-12-21(19)11-3-13-25-17-6-4-15(5-7-17)20(22)23/h4-10,12,14H,2-3,11,13H2,1H3,(H,22,23).
What are the key properties of 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid?
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid has a molecular weight of 339.39 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 110830964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).