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

C18H18F3N3 — CID 155408396

IUPAC1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESC=CC/N=C(\N)N1CC(C)c2c1ccc1c(C(F)(F)F)cccc21
InChIInChI=1S/C18H18F3N3/c1-3-9-23-17(22)24-10-11(2)16-13-5-4-6-14(18(19,20)21)12(13)7-8-15(16)24/h3-8,11H,1,9-10H2,2H3,(H2,22,23)
InChIKeyRRNQDNIVBHNFBH-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.28
Rot. Bonds2

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

1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408396) has the molecular formula C18H18F3N3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound Name1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408396
Molecular FormulaC18H18F3N3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESC=CC/N=C(\N)N1CC(C)c2c1ccc1c(C(F)(F)F)cccc21
InChIInChI=1S/C18H18F3N3/c1-3-9-23-17(22)24-10-11(2)16-13-5-4-6-14(18(19,20)21)12(13)7-8-15(16)24/h3-8,11H,1,9-10H2,2H3,(H2,22,23)
InChIKeyRRNQDNIVBHNFBH-UHFFFAOYSA-N
XLogP4.28
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of 1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408396) is 1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for 1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for 1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide is C=CC/N=C(\N)N1CC(C)c2c1ccc1c(C(F)(F)F)cccc21.
What is the InChIKey of 1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is RRNQDNIVBHNFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3/c1-3-9-23-17(22)24-10-11(2)16-13-5-4-6-14(18(19,20)21)12(13)7-8-15(16)24/h3-8,11H,1,9-10H2,2H3,(H2,22,23).
What are the key properties of 1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide?
1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 333.36 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N'-prop-2-enyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).