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

C25H22N6O — CID 23646212

IUPACN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(C)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C25H22N6O/c1-15(20-13-28-21-11-6-16(24(26)27)12-19(20)21)25(32)30-17-7-9-18(10-8-17)31-14-29-22-4-2-3-5-23(22)31/h2-15,28H,1H3,(H3,26,27)(H,30,32)
InChIKeyAFEFYKVGLKZFNF-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.53
Rot. Bonds5

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

N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide (PubChem CID 23646212) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide
PubChem CID23646212
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(C)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C25H22N6O/c1-15(20-13-28-21-11-6-16(24(26)27)12-19(20)21)25(32)30-17-7-9-18(10-8-17)31-14-29-22-4-2-3-5-23(22)31/h2-15,28H,1H3,(H3,26,27)(H,30,32)
InChIKeyAFEFYKVGLKZFNF-UHFFFAOYSA-N
XLogP4.53
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.53
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)propanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide (CID 23646212) is N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide is [H]/N=C(\N)c1ccc2[nH]cc(C(C)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
The InChIKey is AFEFYKVGLKZFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-15(20-13-28-21-11-6-16(24(26)27)12-19(20)21)25(32)30-17-7-9-18(10-8-17)31-14-29-22-4-2-3-5-23(22)31/h2-15,28H,1H3,(H3,26,27)(H,30,32).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
N-[4-(benzimidazol-1-yl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)propanamide has a molecular weight of 422.49 g/mol, XLogP of 4.53, 5 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)propanamide is sourced from PubChem (CID 23646212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).