N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide

C28H26N6O — CID 23646215

IUPACN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(CC3CC3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C28H26N6O/c29-27(30)18-7-12-24-21(14-18)23(15-31-24)22(13-17-5-6-17)28(35)33-19-8-10-20(11-9-19)34-16-32-25-3-1-2-4-26(25)34/h1-4,7-12,14-17,22,31H,5-6,13H2,(H3,29,30)(H,33,35)
InChIKeyMNWGSJRYECRAHJ-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.31
Rot. Bonds7

About N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide

N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide (PubChem CID 23646215) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide
PubChem CID23646215
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(CC3CC3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C28H26N6O/c29-27(30)18-7-12-24-21(14-18)23(15-31-24)22(13-17-5-6-17)28(35)33-19-8-10-20(11-9-19)34-16-32-25-3-1-2-4-26(25)34/h1-4,7-12,14-17,22,31H,5-6,13H2,(H3,29,30)(H,33,35)
InChIKeyMNWGSJRYECRAHJ-UHFFFAOYSA-N
XLogP5.31
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide (CID 23646215) is N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide is [H]/N=C(\N)c1ccc2[nH]cc(C(CC3CC3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide?
The InChIKey is MNWGSJRYECRAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c29-27(30)18-7-12-24-21(14-18)23(15-31-24)22(13-17-5-6-17)28(35)33-19-8-10-20(11-9-19)34-16-32-25-3-1-2-4-26(25)34/h1-4,7-12,14-17,22,31H,5-6,13H2,(H3,29,30)(H,33,35).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide?
N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide has a molecular weight of 462.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-cyclopropylpropanamide is sourced from PubChem (CID 23646215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).