4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid

C19H18ClNO3 — CID 10665094

IUPAC4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid
SMILESCCCCn1ccc2cc(Oc3ccc(C(=O)O)cc3Cl)ccc21
InChIInChI=1S/C19H18ClNO3/c1-2-3-9-21-10-8-13-11-15(5-6-17(13)21)24-18-7-4-14(19(22)23)12-16(18)20/h4-8,10-12H,2-3,9H2,1H3,(H,22,23)
InChIKeyGJOYLCGNVHWROQ-UHFFFAOYSA-N
MW343.81 g/mol
LogP5.59
Rot. Bonds6

About 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid

4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid (PubChem CID 10665094) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid
PubChem CID10665094
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid
SMILESCCCCn1ccc2cc(Oc3ccc(C(=O)O)cc3Cl)ccc21
InChIInChI=1S/C19H18ClNO3/c1-2-3-9-21-10-8-13-11-15(5-6-17(13)21)24-18-7-4-14(19(22)23)12-16(18)20/h4-8,10-12H,2-3,9H2,1H3,(H,22,23)
InChIKeyGJOYLCGNVHWROQ-UHFFFAOYSA-N
XLogP5.59
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.81
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid
CID 10787582
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
CID 110830964
1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid
CID 113473794
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
(1-octylindol-5-yl) hypobromite
CID 23151417
(1-hexylindol-5-yl) hypobromite
CID 23151412
1-(2-ethylsulfonylethyl)indole-5-carboxylic acid
CID 55230604
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole
CID 110831449
1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
CID 106713021
1-[4-[1-[3-(dimethylamino)propyl]indol-5-yl]oxyphenyl]-2-(4-methoxyphenyl)ethanone
CID 161389830
CID 175926008
CID 175926008

Frequently Asked Questions

What is the IUPAC name of 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid?
The IUPAC name of 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid (CID 10665094) is 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid.
What is the SMILES notation for 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid?
The canonical SMILES for 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid is CCCCn1ccc2cc(Oc3ccc(C(=O)O)cc3Cl)ccc21.
What is the InChIKey of 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid?
The InChIKey is GJOYLCGNVHWROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-2-3-9-21-10-8-13-11-15(5-6-17(13)21)24-18-7-4-14(19(22)23)12-16(18)20/h4-8,10-12H,2-3,9H2,1H3,(H,22,23).
What are the key properties of 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid?
4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid has a molecular weight of 343.81 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid is sourced from PubChem (CID 10665094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).