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

C32H28N6O — CID 23646224

IUPACN-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C32H28N6O/c33-31(34)22-10-15-28-27(18-22)24(19-35-28)17-23(16-21-6-2-1-3-7-21)32(39)37-25-11-13-26(14-12-25)38-20-36-29-8-4-5-9-30(29)38/h1-15,18-20,23,35H,16-17H2,(H3,33,34)(H,37,39)
InChIKeySLHUHWJCKCRBLN-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.83
Rot. Bonds8

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

N-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide (PubChem CID 23646224) has the molecular formula C32H28N6O and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide
PubChem CID23646224
Molecular FormulaC32H28N6O
Molecular Weight512.62 g/mol
Exact Mass512.23
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIInChI=1S/C32H28N6O/c33-31(34)22-10-15-28-27(18-22)24(19-35-28)17-23(16-21-6-2-1-3-7-21)32(39)37-25-11-13-26(14-12-25)38-20-36-29-8-4-5-9-30(29)38/h1-15,18-20,23,35H,16-17H2,(H3,33,34)(H,37,39)
InChIKeySLHUHWJCKCRBLN-UHFFFAOYSA-N
XLogP5.83
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 ≤ 55.83
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-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide (CID 23646224) is N-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide is [H]/N=C(\N)c1ccc2[nH]cc(CC(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
The InChIKey is SLHUHWJCKCRBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O/c33-31(34)22-10-15-28-27(18-22)24(19-35-28)17-23(16-21-6-2-1-3-7-21)32(39)37-25-11-13-26(14-12-25)38-20-36-29-8-4-5-9-30(29)38/h1-15,18-20,23,35H,16-17H2,(H3,33,34)(H,37,39).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide?
N-[4-(benzimidazol-1-yl)phenyl]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide has a molecular weight of 512.62 g/mol, XLogP of 5.83, 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]-2-benzyl-3-(5-carbamimidoyl-1H-indol-3-yl)propanamide is sourced from PubChem (CID 23646224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).