N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide

C31H25FN6O — CID 23646222

IUPACN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2ccn(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIInChI=1S/C31H25FN6O/c32-24-18-23(38-19-35-26-8-4-5-9-27(26)38)12-13-25(24)36-31(39)29(16-20-6-2-1-3-7-20)37-15-14-21-10-11-22(30(33)34)17-28(21)37/h1-15,17-19,29H,16H2,(H3,33,34)(H,36,39)
InChIKeyRMYBTCLUWIJGRT-UHFFFAOYSA-N
MW516.58 g/mol
LogP5.83
Rot. Bonds7

About N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide

N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide (PubChem CID 23646222) has the molecular formula C31H25FN6O and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide
PubChem CID23646222
Molecular FormulaC31H25FN6O
Molecular Weight516.58 g/mol
Exact Mass516.21
IUPAC NameN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2ccn(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIInChI=1S/C31H25FN6O/c32-24-18-23(38-19-35-26-8-4-5-9-27(26)38)12-13-25(24)36-31(39)29(16-20-6-2-1-3-7-20)37-15-14-21-10-11-22(30(33)34)17-28(21)37/h1-15,17-19,29H,16H2,(H3,33,34)(H,36,39)
InChIKeyRMYBTCLUWIJGRT-UHFFFAOYSA-N
XLogP5.83
TPSA101.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide (CID 23646222) is N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide is [H]/N=C(\N)c1ccc2ccn(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide?
The InChIKey is RMYBTCLUWIJGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN6O/c32-24-18-23(38-19-35-26-8-4-5-9-27(26)38)12-13-25(24)36-31(39)29(16-20-6-2-1-3-7-20)37-15-14-21-10-11-22(30(33)34)17-28(21)37/h1-15,17-19,29H,16H2,(H3,33,34)(H,36,39).
What are the key properties of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide?
N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide has a molecular weight of 516.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(6-carbamimidoylindol-1-yl)-3-phenylpropanamide is sourced from PubChem (CID 23646222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).