N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride

C21H20ClF2N3 — CID 155408513

IUPACN'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
SMILESCC1CN(/C(N)=N/Cc2ccc(F)c(F)c2)c2ccc3ccccc3c21.Cl
InChIInChI=1S/C21H19F2N3.ClH/c1-13-12-26(19-9-7-15-4-2-3-5-16(15)20(13)19)21(24)25-11-14-6-8-17(22)18(23)10-14;/h2-10,13H,11-12H2,1H3,(H2,24,25);1H
InChIKeyHNAUVDFHDAUNGQ-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.98
Rot. Bonds2

About N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride

N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride (PubChem CID 155408513) has the molecular formula C21H20ClF2N3 and a molecular weight of 387.86 g/mol. Its IUPAC name is N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
PubChem CID155408513
Molecular FormulaC21H20ClF2N3
Molecular Weight387.86 g/mol
Exact Mass387.13
IUPAC NameN'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
SMILESCC1CN(/C(N)=N/Cc2ccc(F)c(F)c2)c2ccc3ccccc3c21.Cl
InChIInChI=1S/C21H19F2N3.ClH/c1-13-12-26(19-9-7-15-4-2-3-5-16(15)20(13)19)21(24)25-11-14-6-8-17(22)18(23)10-14;/h2-10,13H,11-12H2,1H3,(H2,24,25);1H
InChIKeyHNAUVDFHDAUNGQ-UHFFFAOYSA-N
XLogP4.98
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.98
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 N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride?
The IUPAC name of N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride (CID 155408513) is N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride?
The canonical SMILES for N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride is CC1CN(/C(N)=N/Cc2ccc(F)c(F)c2)c2ccc3ccccc3c21.Cl.
What is the InChIKey of N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride?
The InChIKey is HNAUVDFHDAUNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3.ClH/c1-13-12-26(19-9-7-15-4-2-3-5-16(15)20(13)19)21(24)25-11-14-6-8-17(22)18(23)10-14;/h2-10,13H,11-12H2,1H3,(H2,24,25);1H.
What are the key properties of N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride?
N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride has a molecular weight of 387.86 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,4-difluorophenyl)methyl]-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride is sourced from PubChem (CID 155408513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).