1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide

C21H18F3N3 — CID 155408346

IUPAC1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/c2ccccc2)c2ccc3c(C(F)(F)F)cccc3c21
InChIInChI=1S/C21H18F3N3/c1-13-12-27(20(25)26-14-6-3-2-4-7-14)18-11-10-15-16(19(13)18)8-5-9-17(15)21(22,23)24/h2-11,13H,12H2,1H3,(H2,25,26)
InChIKeyREEMHPJHZZNALM-UHFFFAOYSA-N
MW369.39 g/mol
LogP5.43
Rot. Bonds1

About 1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide

1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408346) has the molecular formula C21H18F3N3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound Name1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408346
Molecular FormulaC21H18F3N3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/c2ccccc2)c2ccc3c(C(F)(F)F)cccc3c21
InChIInChI=1S/C21H18F3N3/c1-13-12-27(20(25)26-14-6-3-2-4-7-14)18-11-10-15-16(19(13)18)8-5-9-17(15)21(22,23)24/h2-11,13H,12H2,1H3,(H2,25,26)
InChIKeyREEMHPJHZZNALM-UHFFFAOYSA-N
XLogP5.43
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of 1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408346) is 1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for 1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for 1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide is CC1CN(/C(N)=N/c2ccccc2)c2ccc3c(C(F)(F)F)cccc3c21.
What is the InChIKey of 1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is REEMHPJHZZNALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3/c1-13-12-27(20(25)26-14-6-3-2-4-7-14)18-11-10-15-16(19(13)18)8-5-9-17(15)21(22,23)24/h2-11,13H,12H2,1H3,(H2,25,26).
What are the key properties of 1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 369.39 g/mol, XLogP of 5.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N'-phenyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).