2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid

C21H22ClNO4 — CID 22669547

IUPAC2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid
SMILESCCCCc1c[nH]c2ccc(Oc3c(C)cc(OCC(=O)O)cc3Cl)cc12
InChIInChI=1S/C21H22ClNO4/c1-3-4-5-14-11-23-19-7-6-15(9-17(14)19)27-21-13(2)8-16(10-18(21)22)26-12-20(24)25/h6-11,23H,3-5,12H2,1-2H3,(H,24,25)
InChIKeyIMKIWEFNNFFFOM-UHFFFAOYSA-N
MW387.86 g/mol
LogP5.73
Rot. Bonds8

About 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid

2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid (PubChem CID 22669547) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid
PubChem CID22669547
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid
SMILESCCCCc1c[nH]c2ccc(Oc3c(C)cc(OCC(=O)O)cc3Cl)cc12
InChIInChI=1S/C21H22ClNO4/c1-3-4-5-14-11-23-19-7-6-15(9-17(14)19)27-21-13(2)8-16(10-18(21)22)26-12-20(24)25/h6-11,23H,3-5,12H2,1-2H3,(H,24,25)
InChIKeyIMKIWEFNNFFFOM-UHFFFAOYSA-N
XLogP5.73
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.86
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669793
2-[3-methyl-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669490
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669811
2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid
CID 22669507
2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669887
2-[3-[2-[5-(carboxymethoxy)-1H-indol-3-yl]ethyl]-1H-indol-5-yl]acetic acid
CID 91257622
2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669938
3-[(3-butyl-1H-indol-5-yl)oxy]butan-2-one
CID 143093423
2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669847
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669727
3,5-dibromo-4-[(3-butyl-1H-indol-5-yl)oxy]-N-ethylaniline
CID 91113881
2-[3,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669411

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid (CID 22669547) is 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid is CCCCc1c[nH]c2ccc(Oc3c(C)cc(OCC(=O)O)cc3Cl)cc12.
What is the InChIKey of 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid?
The InChIKey is IMKIWEFNNFFFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-3-4-5-14-11-23-19-7-6-15(9-17(14)19)27-21-13(2)8-16(10-18(21)22)26-12-20(24)25/h6-11,23H,3-5,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid?
2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid has a molecular weight of 387.86 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid is sourced from PubChem (CID 22669547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).