6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid

C18H16F3N3O2 — CID 167661492

IUPAC6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CC(C)c2c1ccc1c(C#C)cccc21
InChIInChI=1S/C16H15N3.C2HF3O2/c1-3-11-5-4-6-13-12(11)7-8-14-15(13)10(2)9-19(14)16(17)18;3-2(4,5)1(6)7/h1,4-8,10H,9H2,2H3,(H3,17,18);(H,6,7)
InChIKeyAAYGHSWUEWFLMC-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.27
Rot. Bonds

About 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid

6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 167661492) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID167661492
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CC(C)c2c1ccc1c(C#C)cccc21
InChIInChI=1S/C16H15N3.C2HF3O2/c1-3-11-5-4-6-13-12(11)7-8-14-15(13)10(2)9-19(14)16(17)18;3-2(4,5)1(6)7/h1,4-8,10H,9H2,2H3,(H3,17,18);(H,6,7)
InChIKeyAAYGHSWUEWFLMC-UHFFFAOYSA-N
XLogP3.27
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408305
N'-(2-fluoroethyl)-1-methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408339
N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408345
1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408346
7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408358
7-fluoro-1-methyl-N'-prop-2-enyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408390
1-Methyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408394
1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408396
5,7-Difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408401
7-fluoro-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408455
1-methyl-N'-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408457
5,6-Difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408460

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid (CID 167661492) is 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CC(C)c2c1ccc1c(C#C)cccc21.
What is the InChIKey of 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is AAYGHSWUEWFLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3.C2HF3O2/c1-3-11-5-4-6-13-12(11)7-8-14-15(13)10(2)9-19(14)16(17)18;3-2(4,5)1(6)7/h1,4-8,10H,9H2,2H3,(H3,17,18);(H,6,7).
What are the key properties of 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid?
6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 363.34 g/mol, XLogP of 3.27, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167661492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).