methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid

C18H14F3NO4 — CID 131731077

IUPACmethyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc2c(-c3ccccc3)c[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13NO2.C2HF3O2/c1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-10,17H,1H3;(H,6,7)
InChIKeyBZASKPLROXFKRB-UHFFFAOYSA-N
MW365.31 g/mol
LogP4.25
Rot. Bonds2

About methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid

methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 131731077) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID131731077
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Namemethyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc2c(-c3ccccc3)c[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13NO2.C2HF3O2/c1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-10,17H,1H3;(H,6,7)
InChIKeyBZASKPLROXFKRB-UHFFFAOYSA-N
XLogP4.25
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
methyl 3-(furan-3-yl)-1H-indole-6-carboxylate
CID 69005805
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 170129473
3-(3-fluorophenyl)-1H-indole-6-carboxylic acid
CID 59625885
methyl 3-amino-4-(1H-indol-3-yl)benzoate
CID 175425319
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 56659515
methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 19027169

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid (CID 131731077) is methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc2c(-c3ccccc3)c[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BZASKPLROXFKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2.C2HF3O2/c1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-10,17H,1H3;(H,6,7).
What are the key properties of methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid?
methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 365.31 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131731077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).