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

C26H22ClN5 — CID 10166743

IUPAC4-chloro-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(Cl)cc1
InChIInChI=1S/C26H22ClN5/c27-20-12-10-18(11-13-20)25(28)31-23(14-19-15-29-22-9-5-4-8-21(19)22)26-30-16-24(32-26)17-6-2-1-3-7-17/h1-13,15-16,23,29H,14H2,(H2,28,31)(H,30,32)/t23-/m1/s1
InChIKeyUEBYNWAHMKBMAT-HSZRJFAPSA-N
MW439.95 g/mol
LogP5.90
Rot. Bonds6

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

4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide (PubChem CID 10166743) has the molecular formula C26H22ClN5 and a molecular weight of 439.95 g/mol. Its IUPAC name is 4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide
PubChem CID10166743
Molecular FormulaC26H22ClN5
Molecular Weight439.95 g/mol
Exact Mass439.16
IUPAC Name4-chloro-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(Cl)cc1
InChIInChI=1S/C26H22ClN5/c27-20-12-10-18(11-13-20)25(28)31-23(14-19-15-29-22-9-5-4-8-21(19)22)26-30-16-24(32-26)17-6-2-1-3-7-17/h1-13,15-16,23,29H,14H2,(H2,28,31)(H,30,32)/t23-/m1/s1
InChIKeyUEBYNWAHMKBMAT-HSZRJFAPSA-N
XLogP5.90
TPSA82.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 55.90
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 4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide (CID 10166743) is 4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-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(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide?
The InChIKey is UEBYNWAHMKBMAT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22ClN5/c27-20-12-10-18(11-13-20)25(28)31-23(14-19-15-29-22-9-5-4-8-21(19)22)26-30-16-24(32-26)17-6-2-1-3-7-17/h1-13,15-16,23,29H,14H2,(H2,28,31)(H,30,32)/t23-/m1/s1.
What are the key properties of 4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide?
4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide has a molecular weight of 439.95 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 10166743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).