2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid

C25H22ClNO3 — CID 22669811

IUPAC2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C)c1Oc1ccc2[nH]cc(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C25H22ClNO3/c1-15-9-18(12-24(28)29)10-16(2)25(15)30-21-7-8-23-22(13-21)19(14-27-23)11-17-3-5-20(26)6-4-17/h3-10,13-14,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyBQKDNLUSJVWHOI-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.45
Rot. Bonds6

About 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid

2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid (PubChem CID 22669811) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
PubChem CID22669811
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C)c1Oc1ccc2[nH]cc(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C25H22ClNO3/c1-15-9-18(12-24(28)29)10-16(2)25(15)30-21-7-8-23-22(13-21)19(14-27-23)11-17-3-5-20(26)6-4-17/h3-10,13-14,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyBQKDNLUSJVWHOI-UHFFFAOYSA-N
XLogP6.45
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669727
2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid
CID 22669391
2,2-difluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669773
2-[3,5-dibromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]phenyl]-2,2-difluoroacetic acid
CID 22669889
2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669793
2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid
CID 22669547
2-[3-[2-[5-(carboxymethoxy)-1H-indol-3-yl]ethyl]-1H-indol-5-yl]acetic acid
CID 91257622
2-[5-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 22485718
2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid
CID 22669507
2-[3-methyl-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669490
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid (CID 22669811) is 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(C)c1Oc1ccc2[nH]cc(Cc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid?
The InChIKey is BQKDNLUSJVWHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-15-9-18(12-24(28)29)10-16(2)25(15)30-21-7-8-23-22(13-21)19(14-27-23)11-17-3-5-20(26)6-4-17/h3-10,13-14,27H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid?
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid has a molecular weight of 419.91 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 22669811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).