N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

C18H22FN3 — CID 155408345

IUPACN'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCCCC/N=C(\N)N1CC(C)c2c1ccc1cc(F)ccc21
InChIInChI=1S/C18H22FN3/c1-3-4-9-21-18(20)22-11-12(2)17-15-7-6-14(19)10-13(15)5-8-16(17)22/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,20,21)
InChIKeyKHRXPFOBDQCYSM-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.02
Rot. Bonds3

About N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408345) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound NameN'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408345
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC NameN'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESCCCC/N=C(\N)N1CC(C)c2c1ccc1cc(F)ccc21
InChIInChI=1S/C18H22FN3/c1-3-4-9-21-18(20)22-11-12(2)17-15-7-6-14(19)10-13(15)5-8-16(17)22/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,20,21)
InChIKeyKHRXPFOBDQCYSM-UHFFFAOYSA-N
XLogP4.02
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408345) is N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is CCCC/N=C(\N)N1CC(C)c2c1ccc1cc(F)ccc21.
What is the InChIKey of N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is KHRXPFOBDQCYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c1-3-4-9-21-18(20)22-11-12(2)17-15-7-6-14(19)10-13(15)5-8-16(17)22/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,20,21).
What are the key properties of N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 299.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).