N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide

C32H27FN6O — CID 23646223

IUPACN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2c(c1)c(C(Cc1ccccc1)C(=O)Nc1ccc(-n3cnc4ccccc43)cc1F)cn2C
InChIInChI=1S/C32H27FN6O/c1-38-18-25(23-16-21(31(34)35)11-14-29(23)38)24(15-20-7-3-2-4-8-20)32(40)37-27-13-12-22(17-26(27)33)39-19-36-28-9-5-6-10-30(28)39/h2-14,16-19,24H,15H2,1H3,(H3,34,35)(H,37,40)
InChIKeyCULRMGDBJLVUDS-UHFFFAOYSA-N
MW530.61 g/mol
LogP5.91
Rot. Bonds7

About N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide

N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide (PubChem CID 23646223) has the molecular formula C32H27FN6O and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide
PubChem CID23646223
Molecular FormulaC32H27FN6O
Molecular Weight530.61 g/mol
Exact Mass530.22
IUPAC NameN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2c(c1)c(C(Cc1ccccc1)C(=O)Nc1ccc(-n3cnc4ccccc43)cc1F)cn2C
InChIInChI=1S/C32H27FN6O/c1-38-18-25(23-16-21(31(34)35)11-14-29(23)38)24(15-20-7-3-2-4-8-20)32(40)37-27-13-12-22(17-26(27)33)39-19-36-28-9-5-6-10-30(28)39/h2-14,16-19,24H,15H2,1H3,(H3,34,35)(H,37,40)
InChIKeyCULRMGDBJLVUDS-UHFFFAOYSA-N
XLogP5.91
TPSA101.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.91
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide (CID 23646223) is N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide is [H]/N=C(\N)c1ccc2c(c1)c(C(Cc1ccccc1)C(=O)Nc1ccc(-n3cnc4ccccc43)cc1F)cn2C.
What is the InChIKey of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide?
The InChIKey is CULRMGDBJLVUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O/c1-38-18-25(23-16-21(31(34)35)11-14-29(23)38)24(15-20-7-3-2-4-8-20)32(40)37-27-13-12-22(17-26(27)33)39-19-36-28-9-5-6-10-30(28)39/h2-14,16-19,24H,15H2,1H3,(H3,34,35)(H,37,40).
What are the key properties of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide?
N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide has a molecular weight of 530.61 g/mol, XLogP of 5.91, 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-(5-carbamimidoyl-1-methylindol-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 23646223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).