5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid

C23H20F6N2O4 — CID 159082503

IUPAC5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESCOc1cc2c(C)c(C(=O)O)[nH]c2cc1C(F)(F)F.COc1cc2c(C)c[nH]c2cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3.C11H10F3NO/c1-5-6-3-9(19-2)7(12(13,14)15)4-8(6)16-10(5)11(17)18;1-6-5-15-9-4-8(11(12,13)14)10(16-2)3-7(6)9/h3-4,16H,1-2H3,(H,17,18);3-5,15H,1-2H3
InChIKeyKBAMPUIYCJSKLE-UHFFFAOYSA-N
MW502.41 g/mol
LogP6.71
Rot. Bonds3

About 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid

5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid (PubChem CID 159082503) has the molecular formula C23H20F6N2O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid
PubChem CID159082503
Molecular FormulaC23H20F6N2O4
Molecular Weight502.41 g/mol
Exact Mass502.13
IUPAC Name5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESCOc1cc2c(C)c(C(=O)O)[nH]c2cc1C(F)(F)F.COc1cc2c(C)c[nH]c2cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3.C11H10F3NO/c1-5-6-3-9(19-2)7(12(13,14)15)4-8(6)16-10(5)11(17)18;1-6-5-15-9-4-8(11(12,13)14)10(16-2)3-7(6)9/h3-4,16H,1-2H3,(H,17,18);3-5,15H,1-2H3
InChIKeyKBAMPUIYCJSKLE-UHFFFAOYSA-N
XLogP6.71
TPSA87.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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US9682968, Example-21a
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6-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]pyridine-3-carboxylic acid
CID 141522689
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CID 608124

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid (CID 159082503) is 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid is COc1cc2c(C)c(C(=O)O)[nH]c2cc1C(F)(F)F.COc1cc2c(C)c[nH]c2cc1C(F)(F)F.
What is the InChIKey of 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The InChIKey is KBAMPUIYCJSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3.C11H10F3NO/c1-5-6-3-9(19-2)7(12(13,14)15)4-8(6)16-10(5)11(17)18;1-6-5-15-9-4-8(11(12,13)14)10(16-2)3-7(6)9/h3-4,16H,1-2H3,(H,17,18);3-5,15H,1-2H3.
What are the key properties of 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid?
5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid has a molecular weight of 502.41 g/mol, XLogP of 6.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 159082503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).