3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid

C44H32F6IN3O6 — CID 157096675

IUPAC3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.Cn1cc(I)c2ccc(C(=O)O)cc21
InChIInChI=1S/2C17H12F3NO2.C10H8INO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21;1-12-5-8(11)7-3-2-6(10(13)14)4-9(7)12/h2*2-9H,1H3,(H,22,23);2-5H,1H3,(H,13,14)
InChIKeyAFHFLKSKOWZPFO-UHFFFAOYSA-N
MW939.65 g/mol
LogP11.61
Rot. Bonds5

About 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid

3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid (PubChem CID 157096675) has the molecular formula C44H32F6IN3O6 and a molecular weight of 939.65 g/mol. Its IUPAC name is 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
PubChem CID157096675
Molecular FormulaC44H32F6IN3O6
Molecular Weight939.65 g/mol
Exact Mass939.12
IUPAC Name3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.Cn1cc(I)c2ccc(C(=O)O)cc21
InChIInChI=1S/2C17H12F3NO2.C10H8INO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21;1-12-5-8(11)7-3-2-6(10(13)14)4-9(7)12/h2*2-9H,1H3,(H,22,23);2-5H,1H3,(H,13,14)
InChIKeyAFHFLKSKOWZPFO-UHFFFAOYSA-N
XLogP11.61
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.65
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239
3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[(3-Carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682144
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
3-[[6-(1-Methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682167
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The IUPAC name of 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid (CID 157096675) is 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The canonical SMILES for 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid is Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.Cn1cc(I)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The InChIKey is AFHFLKSKOWZPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12F3NO2.C10H8INO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21;1-12-5-8(11)7-3-2-6(10(13)14)4-9(7)12/h2*2-9H,1H3,(H,22,23);2-5H,1H3,(H,13,14).
What are the key properties of 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid has a molecular weight of 939.65 g/mol, XLogP of 11.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 157096675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).