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

C17H18F3N3O3S — CID 167617967

IUPAC1-methyl-6-methylsulfinyl-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(S(C)=O)cccc21
InChIInChI=1S/C15H17N3OS.C2HF3O2/c1-9-8-18(15(16)17)12-7-6-10-11(14(9)12)4-3-5-13(10)20(2)19;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3,(H3,16,17);(H,6,7)
InChIKeyOCCARNZUVGQRFH-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.03
Rot. Bonds1

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

1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 167617967) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID167617967
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name1-methyl-6-methylsulfinyl-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(S(C)=O)cccc21
InChIInChI=1S/C15H17N3OS.C2HF3O2/c1-9-8-18(15(16)17)12-7-6-10-11(14(9)12)4-3-5-13(10)20(2)19;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3,(H3,16,17);(H,6,7)
InChIKeyOCCARNZUVGQRFH-UHFFFAOYSA-N
XLogP3.03
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid (CID 167617967) is 1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-6-methylsulfinyl-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(S(C)=O)cccc21.
What is the InChIKey of 1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is OCCARNZUVGQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS.C2HF3O2/c1-9-8-18(15(16)17)12-7-6-10-11(14(9)12)4-3-5-13(10)20(2)19;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3,(H3,16,17);(H,6,7).
What are the key properties of 1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid?
1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 401.41 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-methylsulfinyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167617967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).