6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

C20H17BrFN3 — CID 155424960

IUPAC6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/c2ccc(F)cc2)c2ccc3c(Br)cccc3c21
InChIInChI=1S/C20H17BrFN3/c1-12-11-25(20(23)24-14-7-5-13(22)6-8-14)18-10-9-15-16(19(12)18)3-2-4-17(15)21/h2-10,12H,11H2,1H3,(H2,23,24)
InChIKeyPIKIUDDXGKGMEM-UHFFFAOYSA-N
MW398.28 g/mol
LogP5.31
Rot. Bonds1

About 6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155424960) has the molecular formula C20H17BrFN3 and a molecular weight of 398.28 g/mol. Its IUPAC name is 6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155424960
Molecular FormulaC20H17BrFN3
Molecular Weight398.28 g/mol
Exact Mass397.06
IUPAC Name6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCC1CN(/C(N)=N/c2ccc(F)cc2)c2ccc3c(Br)cccc3c21
InChIInChI=1S/C20H17BrFN3/c1-12-11-25(20(23)24-14-7-5-13(22)6-8-14)18-10-9-15-16(19(12)18)3-2-4-17(15)21/h2-10,12H,11H2,1H3,(H2,23,24)
InChIKeyPIKIUDDXGKGMEM-UHFFFAOYSA-N
XLogP5.31
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.31
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'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of 6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155424960) is 6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is CC1CN(/C(N)=N/c2ccc(F)cc2)c2ccc3c(Br)cccc3c21.
What is the InChIKey of 6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is PIKIUDDXGKGMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3/c1-12-11-25(20(23)24-14-7-5-13(22)6-8-14)18-10-9-15-16(19(12)18)3-2-4-17(15)21/h2-10,12H,11H2,1H3,(H2,23,24).
What are the key properties of 6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 398.28 g/mol, XLogP of 5.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-(4-fluorophenyl)-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155424960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).