4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone

C21H15F5N2O4 — CID 157174849

IUPAC4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
SMILESCOc1cc2[nH]cc(C(=O)C(F)(F)F)c2cc1F.Cc1cc(F)c2c(C(=O)O)c[nH]c2c1
InChIInChI=1S/C11H7F4NO2.C10H8FNO2/c1-18-9-3-8-5(2-7(9)12)6(4-16-8)10(17)11(13,14)15;1-5-2-7(11)9-6(10(13)14)4-12-8(9)3-5/h2-4,16H,1H3;2-4,12H,1H3,(H,13,14)
InChIKeyANWUBLJLZQWPBE-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.37
Rot. Bonds3

About 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone

4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone (PubChem CID 157174849) has the molecular formula C21H15F5N2O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
PubChem CID157174849
Molecular FormulaC21H15F5N2O4
Molecular Weight454.35 g/mol
Exact Mass454.10
IUPAC Name4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
SMILESCOc1cc2[nH]cc(C(=O)C(F)(F)F)c2cc1F.Cc1cc(F)c2c(C(=O)O)c[nH]c2c1
InChIInChI=1S/C11H7F4NO2.C10H8FNO2/c1-18-9-3-8-5(2-7(9)12)6(4-16-8)10(17)11(13,14)15;1-5-2-7(11)9-6(10(13)14)4-12-8(9)3-5/h2-4,16H,1H3;2-4,12H,1H3,(H,13,14)
InChIKeyANWUBLJLZQWPBE-UHFFFAOYSA-N
XLogP5.37
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

3-Substituted indolin-2-one 11h
CID 5329145
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
CID 164946664
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
3,4-bis(6-methoxy-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5330715
2-(6-fluoro-1H-indol-3-yl)-N-(3-methoxyphenyl)-2-oxoacetamide
CID 16762234
2-[6-methoxy-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542252
1-(1H-indol-3-yl)-2-phenyl-2-((3-(trifluoromethoxy)phenyl)amino)ethanone
CID 71542742
2-((3-fluoro-5-methoxyphenyl)amino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86728598
1-(6-methoxy-1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-phenylethanone
CID 86728680
1-(5-fluoro-1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-phenylethanone
CID 86728747
1-(6-fluoro-1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-phenylethanone
CID 86728750
1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-(p-tolyl)ethanone
CID 86728780

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone?
The IUPAC name of 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone (CID 157174849) is 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone?
The canonical SMILES for 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone is COc1cc2[nH]cc(C(=O)C(F)(F)F)c2cc1F.Cc1cc(F)c2c(C(=O)O)c[nH]c2c1.
What is the InChIKey of 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone?
The InChIKey is ANWUBLJLZQWPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO2.C10H8FNO2/c1-18-9-3-8-5(2-7(9)12)6(4-16-8)10(17)11(13,14)15;1-5-2-7(11)9-6(10(13)14)4-12-8(9)3-5/h2-4,16H,1H3;2-4,12H,1H3,(H,13,14).
What are the key properties of 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone?
4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone has a molecular weight of 454.35 g/mol, XLogP of 5.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 157174849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).