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

C17H16FN3 — CID 155408358

IUPAC7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESC#CC/N=C(\N)N1CC(C)c2c1ccc1cc(F)ccc21
InChIInChI=1S/C17H16FN3/c1-3-8-20-17(19)21-10-11(2)16-14-6-5-13(18)9-12(14)4-7-15(16)21/h1,4-7,9,11H,8,10H2,2H3,(H2,19,20)
InChIKeyUWSTWDZFNBIVTQ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.85
Rot. Bonds1

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

7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408358) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound Name7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408358
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILESC#CC/N=C(\N)N1CC(C)c2c1ccc1cc(F)ccc21
InChIInChI=1S/C17H16FN3/c1-3-8-20-17(19)21-10-11(2)16-14-6-5-13(18)9-12(14)4-7-15(16)21/h1,4-7,9,11H,8,10H2,2H3,(H2,19,20)
InChIKeyUWSTWDZFNBIVTQ-UHFFFAOYSA-N
XLogP2.85
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.85
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of 7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408358) is 7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for 7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for 7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is C#CC/N=C(\N)N1CC(C)c2c1ccc1cc(F)ccc21.
What is the InChIKey of 7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is UWSTWDZFNBIVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-3-8-20-17(19)21-10-11(2)16-14-6-5-13(18)9-12(14)4-7-15(16)21/h1,4-7,9,11H,8,10H2,2H3,(H2,19,20).
What are the key properties of 7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 281.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-N'-prop-2-ynyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).