2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid

C19H15Cl2NO4 — CID 59029128

IUPAC2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2NO4/c1-9(19(25)26)17-10(2)22(16-6-4-12(23)8-13(16)17)18(24)11-3-5-14(20)15(21)7-11/h3-9,23H,1-2H3,(H,25,26)
InChIKeyQSKUKSMCUNEHQL-UHFFFAOYSA-N
MW392.24 g/mol
LogP4.84
Rot. Bonds3

About 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid

2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid (PubChem CID 59029128) has the molecular formula C19H15Cl2NO4 and a molecular weight of 392.24 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
PubChem CID59029128
Molecular FormulaC19H15Cl2NO4
Molecular Weight392.24 g/mol
Exact Mass391.04
IUPAC Name2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2NO4/c1-9(19(25)26)17-10(2)22(16-6-4-12(23)8-13(16)17)18(24)11-3-5-14(20)15(21)7-11/h3-9,23H,1-2H3,(H,25,26)
InChIKeyQSKUKSMCUNEHQL-UHFFFAOYSA-N
XLogP4.84
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Indomethacin
CID 3715
Acemetacin
CID 1981
Oxametacin
CID 33675
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
Indomethacin farnesil
CID 5282183
Indomethacin Sodium
CID 23675763
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633
1-(4-Chlorobenzoyl)-5-hydroxy-2-methyl-1H-indole-3-acetic acid
CID 159665
1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acid
CID 4711697
Indomethacin analog 1
CID 11394647
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid (CID 59029128) is 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid is Cc1c(C(C)C(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid?
The InChIKey is QSKUKSMCUNEHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO4/c1-9(19(25)26)17-10(2)22(16-6-4-12(23)8-13(16)17)18(24)11-3-5-14(20)15(21)7-11/h3-9,23H,1-2H3,(H,25,26).
What are the key properties of 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid?
2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid has a molecular weight of 392.24 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 59029128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).