5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium

C33H27F9I3N6V — CID 159248378

IUPAC5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium
SMILESC.Cn1c(C(F)(F)F)cc2cc(CN)ccc21.I[V](I)I.[C-]#[N+]c1ccc2[nH]c(C(F)(F)F)cc2c1.[C-]#[N+]c1ccc2c(c1)cc(C(F)(F)F)n2C
InChIInChI=1S/C11H7F3N2.C11H11F3N2.C10H5F3N2.CH4.3HI.V/c1-15-8-3-4-9-7(5-8)6-10(16(9)2)11(12,13)14;1-16-9-3-2-7(6-15)4-8(9)5-10(16)11(12,13)14;1-14-7-2-3-8-6(4-7)5-9(15-8)10(11,12)13;;;;;/h3-6H,2H3;2-5H,6,15H2,1H3;2-5,15H;1H4;3*1H;/q;;;;;;;+3/p-3
InChIKeyKUYVDRPTXPGUKN-UHFFFAOYSA-K
MW1110.26 g/mol
LogP13.43
Rot. Bonds1

About 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium

5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium (PubChem CID 159248378) has the molecular formula C33H27F9I3N6V and a molecular weight of 1110.26 g/mol. Its IUPAC name is 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium.

Molecular Properties

Compound Name5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium
PubChem CID159248378
Molecular FormulaC33H27F9I3N6V
Molecular Weight1110.26 g/mol
Exact Mass1109.87
IUPAC Name5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium
SMILESC.Cn1c(C(F)(F)F)cc2cc(CN)ccc21.I[V](I)I.[C-]#[N+]c1ccc2[nH]c(C(F)(F)F)cc2c1.[C-]#[N+]c1ccc2c(c1)cc(C(F)(F)F)n2C
InChIInChI=1S/C11H7F3N2.C11H11F3N2.C10H5F3N2.CH4.3HI.V/c1-15-8-3-4-9-7(5-8)6-10(16(9)2)11(12,13)14;1-16-9-3-2-7(6-15)4-8(9)5-10(16)11(12,13)14;1-14-7-2-3-8-6(4-7)5-9(15-8)10(11,12)13;;;;;/h3-6H,2H3;2-5H,6,15H2,1H3;2-5,15H;1H4;3*1H;/q;;;;;;;+3/p-3
InChIKeyKUYVDRPTXPGUKN-UHFFFAOYSA-K
XLogP13.43
TPSA60.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.26
LogP ≤ 513.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-1-methyl-2-(trifluoromethyl)indole
CID 84625236
6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine
CID 158258339
5-methyl-2-(trifluoromethyl)-1H-indole
CID 83485208
5-tert-butyl-2-(trifluoromethyl)-1H-indole
CID 84629986
5-ethoxy-1-methyl-2-(trifluoromethyl)indole
CID 84630699
[2-(ethylsulfanylmethyl)-1-methylindol-5-yl]methanamine
CID 117176571
4-[5-(aminomethyl)-1H-indol-2-yl]-2-(trifluoromethyl)aniline
CID 25254992
[1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine
CID 103213105
[2-[(4-fluorophenoxy)methyl]-1-methylindol-5-yl]methanamine
CID 117176551
6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one
CID 65037640
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane
CID 158133695
[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine
CID 103213116

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium?
The IUPAC name of 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium (CID 159248378) is 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium.
What is the SMILES notation for 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium?
The canonical SMILES for 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium is C.Cn1c(C(F)(F)F)cc2cc(CN)ccc21.I[V](I)I.[C-]#[N+]c1ccc2[nH]c(C(F)(F)F)cc2c1.[C-]#[N+]c1ccc2c(c1)cc(C(F)(F)F)n2C.
What is the InChIKey of 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium?
The InChIKey is KUYVDRPTXPGUKN-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H7F3N2.C11H11F3N2.C10H5F3N2.CH4.3HI.V/c1-15-8-3-4-9-7(5-8)6-10(16(9)2)11(12,13)14;1-16-9-3-2-7(6-15)4-8(9)5-10(16)11(12,13)14;1-14-7-2-3-8-6(4-7)5-9(15-8)10(11,12)13;;;;;/h3-6H,2H3;2-5H,6,15H2,1H3;2-5,15H;1H4;3*1H;/q;;;;;;;+3/p-3.
What are the key properties of 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium?
5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium has a molecular weight of 1110.26 g/mol, XLogP of 13.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium is sourced from PubChem (CID 159248378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).