6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

C14H13ClFN3 — CID 155408521

IUPAC6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILES[H]/N=C(\N)N1CC(C)c2c1ccc1c(Cl)c(F)ccc21
InChIInChI=1S/C14H13ClFN3/c1-7-6-19(14(17)18)11-5-3-9-8(12(7)11)2-4-10(16)13(9)15/h2-5,7H,6H2,1H3,(H3,17,18)
InChIKeyGHFVEPDPHTVCNN-UHFFFAOYSA-N
MW277.73 g/mol
LogP3.45
Rot. Bonds

About 6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408521) has the molecular formula C14H13ClFN3 and a molecular weight of 277.73 g/mol. Its IUPAC name is 6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound Name6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408521
Molecular FormulaC14H13ClFN3
Molecular Weight277.73 g/mol
Exact Mass277.08
IUPAC Name6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILES[H]/N=C(\N)N1CC(C)c2c1ccc1c(Cl)c(F)ccc21
InChIInChI=1S/C14H13ClFN3/c1-7-6-19(14(17)18)11-5-3-9-8(12(7)11)2-4-10(16)13(9)15/h2-5,7H,6H2,1H3,(H3,17,18)
InChIKeyGHFVEPDPHTVCNN-UHFFFAOYSA-N
XLogP3.45
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of 6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408521) is 6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for 6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for 6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is [H]/N=C(\N)N1CC(C)c2c1ccc1c(Cl)c(F)ccc21.
What is the InChIKey of 6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is GHFVEPDPHTVCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3/c1-7-6-19(14(17)18)11-5-3-9-8(12(7)11)2-4-10(16)13(9)15/h2-5,7H,6H2,1H3,(H3,17,18).
What are the key properties of 6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 277.73 g/mol, XLogP of 3.45, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).