4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid

C26H21Cl2NO4 — CID 67834050

IUPAC4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(C(=O)c2cccc(COc3ccc(Cl)c(Cl)c3)c2)c2ccccc12
InChIInChI=1S/C26H21Cl2NO4/c27-22-12-11-20(14-23(22)28)33-16-17-5-3-6-18(13-17)26(32)29-15-19(7-4-10-25(30)31)21-8-1-2-9-24(21)29/h1-3,5-6,8-9,11-15H,4,7,10,16H2,(H,30,31)
InChIKeyGGSLBYBHMGGTHT-UHFFFAOYSA-N
MW482.36 g/mol
LogP6.62
Rot. Bonds8

About 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid

4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid (PubChem CID 67834050) has the molecular formula C26H21Cl2NO4 and a molecular weight of 482.36 g/mol. Its IUPAC name is 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid
PubChem CID67834050
Molecular FormulaC26H21Cl2NO4
Molecular Weight482.36 g/mol
Exact Mass481.08
IUPAC Name4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(C(=O)c2cccc(COc3ccc(Cl)c(Cl)c3)c2)c2ccccc12
InChIInChI=1S/C26H21Cl2NO4/c27-22-12-11-20(14-23(22)28)33-16-17-5-3-6-18(13-17)26(32)29-15-19(7-4-10-25(30)31)21-8-1-2-9-24(21)29/h1-3,5-6,8-9,11-15H,4,7,10,16H2,(H,30,31)
InChIKeyGGSLBYBHMGGTHT-UHFFFAOYSA-N
XLogP6.62
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid
CID 10504527
4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid
CID 67872206
4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
CID 19101760
3-[(3,4-dichlorophenoxy)methyl]benzohydrazide
CID 63575567
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde
CID 91690489
3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride
CID 160785907
[3-(bromomethyl)indol-1-yl]-phenylmethanone
CID 14948482
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8815270
3-[3-[(2-chlorophenyl)methoxy]phenyl]propanoic acid
CID 83952241
[3-(aminomethyl)indol-1-yl]-phenylmethanone;hydrochloride
CID 12504715

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid (CID 67834050) is 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid is O=C(O)CCCc1cn(C(=O)c2cccc(COc3ccc(Cl)c(Cl)c3)c2)c2ccccc12.
What is the InChIKey of 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid?
The InChIKey is GGSLBYBHMGGTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO4/c27-22-12-11-20(14-23(22)28)33-16-17-5-3-6-18(13-17)26(32)29-15-19(7-4-10-25(30)31)21-8-1-2-9-24(21)29/h1-3,5-6,8-9,11-15H,4,7,10,16H2,(H,30,31).
What are the key properties of 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid?
4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid has a molecular weight of 482.36 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 67834050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).