1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride

C44H38Cl2F12N8 — CID 162104807

IUPAC1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride
SMILESCC(N)c1ccc2[nH]c(C(F)(F)F)cc2c1.CC(N)c1ccc2c(c1)cc(C(F)(F)F)n2C.Cl.Cl.Cn1c(C(F)(F)F)cc2cc(C#N)ccc21.N#Cc1ccc2[nH]c(C(F)(F)F)cc2c1
InChIInChI=1S/C12H13F3N2.C11H7F3N2.C11H11F3N2.C10H5F3N2.2ClH/c1-7(16)8-3-4-10-9(5-8)6-11(17(10)2)12(13,14)15;1-16-9-3-2-7(6-15)4-8(9)5-10(16)11(12,13)14;1-6(15)7-2-3-9-8(4-7)5-10(16-9)11(12,13)14;11-10(12,13)9-4-7-3-6(5-14)1-2-8(7)15-9;;/h3-7H,16H2,1-2H3;2-5H,1H3;2-6,16H,15H2,1H3;1-4,15H;2*1H
InChIKeyIRNNVNMEVWSDQY-UHFFFAOYSA-N
MW977.73 g/mol
LogP13.39
Rot. Bonds2

About 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride

1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride (PubChem CID 162104807) has the molecular formula C44H38Cl2F12N8 and a molecular weight of 977.73 g/mol. Its IUPAC name is 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride
PubChem CID162104807
Molecular FormulaC44H38Cl2F12N8
Molecular Weight977.73 g/mol
Exact Mass976.24
IUPAC Name1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride
SMILESCC(N)c1ccc2[nH]c(C(F)(F)F)cc2c1.CC(N)c1ccc2c(c1)cc(C(F)(F)F)n2C.Cl.Cl.Cn1c(C(F)(F)F)cc2cc(C#N)ccc21.N#Cc1ccc2[nH]c(C(F)(F)F)cc2c1
InChIInChI=1S/C12H13F3N2.C11H7F3N2.C11H11F3N2.C10H5F3N2.2ClH/c1-7(16)8-3-4-10-9(5-8)6-11(17(10)2)12(13,14)15;1-16-9-3-2-7(6-15)4-8(9)5-10(16)11(12,13)14;1-6(15)7-2-3-9-8(4-7)5-10(16-9)11(12,13)14;11-10(12,13)9-4-7-3-6(5-14)1-2-8(7)15-9;;/h3-7H,16H2,1-2H3;2-5H,1H3;2-6,16H,15H2,1H3;1-4,15H;2*1H
InChIKeyIRNNVNMEVWSDQY-UHFFFAOYSA-N
XLogP13.39
TPSA141.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.73
LogP ≤ 513.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride?
The IUPAC name of 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride (CID 162104807) is 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride.
What is the SMILES notation for 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride?
The canonical SMILES for 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride is CC(N)c1ccc2[nH]c(C(F)(F)F)cc2c1.CC(N)c1ccc2c(c1)cc(C(F)(F)F)n2C.Cl.Cl.Cn1c(C(F)(F)F)cc2cc(C#N)ccc21.N#Cc1ccc2[nH]c(C(F)(F)F)cc2c1.
What is the InChIKey of 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride?
The InChIKey is IRNNVNMEVWSDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2.C11H7F3N2.C11H11F3N2.C10H5F3N2.2ClH/c1-7(16)8-3-4-10-9(5-8)6-11(17(10)2)12(13,14)15;1-16-9-3-2-7(6-15)4-8(9)5-10(16)11(12,13)14;1-6(15)7-2-3-9-8(4-7)5-10(16-9)11(12,13)14;11-10(12,13)9-4-7-3-6(5-14)1-2-8(7)15-9;;/h3-7H,16H2,1-2H3;2-5H,1H3;2-6,16H,15H2,1H3;1-4,15H;2*1H.
What are the key properties of 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride?
1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride has a molecular weight of 977.73 g/mol, XLogP of 13.39, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 162104807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).