2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid

C19H14Cl3NO4 — CID 19919980

IUPAC2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)O)c2c1C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl3NO4/c1-8-10(7-15(24)25)16-13(23-8)3-4-14(27-2)18(16)19(26)17-11(21)5-9(20)6-12(17)22/h3-6,23H,7H2,1-2H3,(H,24,25)
InChIKeyADVMJTZCWOOHRH-UHFFFAOYSA-N
MW426.68 g/mol
LogP5.30
Rot. Bonds5

About 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid

2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid (PubChem CID 19919980) has the molecular formula C19H14Cl3NO4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid
PubChem CID19919980
Molecular FormulaC19H14Cl3NO4
Molecular Weight426.68 g/mol
Exact Mass425.00
IUPAC Name2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)O)c2c1C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl3NO4/c1-8-10(7-15(24)25)16-13(23-8)3-4-14(27-2)18(16)19(26)17-11(21)5-9(20)6-12(17)22/h3-6,23H,7H2,1-2H3,(H,24,25)
InChIKeyADVMJTZCWOOHRH-UHFFFAOYSA-N
XLogP5.30
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid (CID 19919980) is 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid is COc1ccc2[nH]c(C)c(CC(=O)O)c2c1C(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid?
The InChIKey is ADVMJTZCWOOHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3NO4/c1-8-10(7-15(24)25)16-13(23-8)3-4-14(27-2)18(16)19(26)17-11(21)5-9(20)6-12(17)22/h3-6,23H,7H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid?
2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid has a molecular weight of 426.68 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 19919980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).