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

C16H17BrFN3 — CID 155408461

IUPAC6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/CCF)c2ccc3c(Br)cccc3c21
InChIInChI=1S/C16H17BrFN3/c1-10-9-21(16(19)20-8-7-18)14-6-5-11-12(15(10)14)3-2-4-13(11)17/h2-6,10H,7-9H2,1H3,(H2,19,20)
InChIKeyFBOTZROXPYOJNY-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.81
Rot. Bonds2

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

6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408461) has the molecular formula C16H17BrFN3 and a molecular weight of 350.24 g/mol. Its IUPAC name is 6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408461
Molecular FormulaC16H17BrFN3
Molecular Weight350.24 g/mol
Exact Mass349.06
IUPAC Name6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/CCF)c2ccc3c(Br)cccc3c21
InChIInChI=1S/C16H17BrFN3/c1-10-9-21(16(19)20-8-7-18)14-6-5-11-12(15(10)14)3-2-4-13(11)17/h2-6,10H,7-9H2,1H3,(H2,19,20)
InChIKeyFBOTZROXPYOJNY-UHFFFAOYSA-N
XLogP3.81
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.81
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 6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of 6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408461) is 6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is CC1CN(/C(N)=N/CCF)c2ccc3c(Br)cccc3c21.
What is the InChIKey of 6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is FBOTZROXPYOJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3/c1-10-9-21(16(19)20-8-7-18)14-6-5-11-12(15(10)14)3-2-4-13(11)17/h2-6,10H,7-9H2,1H3,(H2,19,20).
What are the key properties of 6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 350.24 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-(2-fluoroethyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).