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

C32H28N6O — CID 23646226

IUPACN-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C32H28N6O/c33-31(34)23-12-15-28-25(17-23)27(19-35-28)26(16-21-6-2-1-3-7-21)32(39)36-18-22-10-13-24(14-11-22)38-20-37-29-8-4-5-9-30(29)38/h1-15,17,19-20,26,35H,16,18H2,(H3,33,34)(H,36,39)
InChIKeyYQUZVLWPXTXQDM-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.43
Rot. Bonds8

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

N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide (PubChem CID 23646226) has the molecular formula C32H28N6O and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide
PubChem CID23646226
Molecular FormulaC32H28N6O
Molecular Weight512.62 g/mol
Exact Mass512.23
IUPAC NameN-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C32H28N6O/c33-31(34)23-12-15-28-25(17-23)27(19-35-28)26(16-21-6-2-1-3-7-21)32(39)36-18-22-10-13-24(14-11-22)38-20-37-29-8-4-5-9-30(29)38/h1-15,17,19-20,26,35H,16,18H2,(H3,33,34)(H,36,39)
InChIKeyYQUZVLWPXTXQDM-UHFFFAOYSA-N
XLogP5.43
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.43
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]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
The IUPAC name of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide (CID 23646226) is N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide.
What is the SMILES notation for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
The canonical SMILES for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide is [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(-n4cnc5ccccc54)cc3)c2c1.
What is the InChIKey of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
The InChIKey is YQUZVLWPXTXQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O/c33-31(34)23-12-15-28-25(17-23)27(19-35-28)26(16-21-6-2-1-3-7-21)32(39)36-18-22-10-13-24(14-11-22)38-20-37-29-8-4-5-9-30(29)38/h1-15,17,19-20,26,35H,16,18H2,(H3,33,34)(H,36,39).
What are the key properties of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide has a molecular weight of 512.62 g/mol, XLogP of 5.43, 8 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]methyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 23646226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).