5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

C14H13F2N3 — CID 155408460

IUPAC5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILES[H]/N=C(\N)N1CC(C)c2c1cc(F)c1c(F)cccc21
InChIInChI=1S/C14H13F2N3/c1-7-6-19(14(17)18)11-5-10(16)13-8(12(7)11)3-2-4-9(13)15/h2-5,7H,6H2,1H3,(H3,17,18)
InChIKeyDCBHFRKVDIRPSB-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.93
Rot. Bonds

About 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide

5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (PubChem CID 155408460) has the molecular formula C14H13F2N3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.

Molecular Properties

Compound Name5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
PubChem CID155408460
Molecular FormulaC14H13F2N3
Molecular Weight261.27 g/mol
Exact Mass261.11
IUPAC Name5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
SMILES[H]/N=C(\N)N1CC(C)c2c1cc(F)c1c(F)cccc21
InChIInChI=1S/C14H13F2N3/c1-7-6-19(14(17)18)11-5-10(16)13-8(12(7)11)3-2-4-9(13)15/h2-5,7H,6H2,1H3,(H3,17,18)
InChIKeyDCBHFRKVDIRPSB-UHFFFAOYSA-N
XLogP2.93
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.93
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 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The IUPAC name of 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide (CID 155408460) is 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide.
What is the SMILES notation for 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The canonical SMILES for 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is [H]/N=C(\N)N1CC(C)c2c1cc(F)c1c(F)cccc21.
What is the InChIKey of 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
The InChIKey is DCBHFRKVDIRPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3/c1-7-6-19(14(17)18)11-5-10(16)13-8(12(7)11)3-2-4-9(13)15/h2-5,7H,6H2,1H3,(H3,17,18).
What are the key properties of 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide?
5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide has a molecular weight of 261.27 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide is sourced from PubChem (CID 155408460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).