2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide

C26H21F2N5 — CID 10210016

IUPAC2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide
SMILESN/C(=N\[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C26H21F2N5/c27-18-10-11-20(21(28)13-18)25(29)32-23(12-17-14-30-22-9-5-4-8-19(17)22)26-31-15-24(33-26)16-6-2-1-3-7-16/h1-11,13-15,23,30H,12H2,(H2,29,32)(H,31,33)/t23-/m1/s1
InChIKeyMTBMFGLKEXFYMH-HSZRJFAPSA-N
MW441.49 g/mol
LogP5.53
Rot. Bonds6

About 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide

2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide (PubChem CID 10210016) has the molecular formula C26H21F2N5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide
PubChem CID10210016
Molecular FormulaC26H21F2N5
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide
SMILESN/C(=N\[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C26H21F2N5/c27-18-10-11-20(21(28)13-18)25(29)32-23(12-17-14-30-22-9-5-4-8-19(17)22)26-31-15-24(33-26)16-6-2-1-3-7-16/h1-11,13-15,23,30H,12H2,(H2,29,32)(H,31,33)/t23-/m1/s1
InChIKeyMTBMFGLKEXFYMH-HSZRJFAPSA-N
XLogP5.53
TPSA82.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide?
The IUPAC name of 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide (CID 10210016) is 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide.
What is the SMILES notation for 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide?
The canonical SMILES for 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide is N/C(=N\[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide?
The InChIKey is MTBMFGLKEXFYMH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H21F2N5/c27-18-10-11-20(21(28)13-18)25(29)32-23(12-17-14-30-22-9-5-4-8-19(17)22)26-31-15-24(33-26)16-6-2-1-3-7-16/h1-11,13-15,23,30H,12H2,(H2,29,32)(H,31,33)/t23-/m1/s1.
What are the key properties of 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide?
2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide has a molecular weight of 441.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 10210016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).