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

C32H27FN6O — CID 23646216

IUPACN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(CCc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIInChI=1S/C32H27FN6O/c33-26-17-22(39-19-37-29-8-4-5-9-30(29)39)12-15-28(26)38-32(40)23(13-10-20-6-2-1-3-7-20)25-18-36-27-14-11-21(31(34)35)16-24(25)27/h1-9,11-12,14-19,23,36H,10,13H2,(H3,34,35)(H,38,40)
InChIKeyNJOJGBCXGMXSRK-UHFFFAOYSA-N
MW530.61 g/mol
LogP6.29
Rot. Bonds8

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

N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide (PubChem CID 23646216) 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-1H-indol-3-yl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide
PubChem CID23646216
Molecular FormulaC32H27FN6O
Molecular Weight530.61 g/mol
Exact Mass530.22
IUPAC NameN-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(CCc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIInChI=1S/C32H27FN6O/c33-26-17-22(39-19-37-29-8-4-5-9-30(29)39)12-15-28(26)38-32(40)23(13-10-20-6-2-1-3-7-20)25-18-36-27-14-11-21(31(34)35)16-24(25)27/h1-9,11-12,14-19,23,36H,10,13H2,(H3,34,35)(H,38,40)
InChIKeyNJOJGBCXGMXSRK-UHFFFAOYSA-N
XLogP6.29
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 56.29
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)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide (CID 23646216) is N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide is [H]/N=C(\N)c1ccc2[nH]cc(C(CCc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide?
The InChIKey is NJOJGBCXGMXSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O/c33-26-17-22(39-19-37-29-8-4-5-9-30(29)39)12-15-28(26)38-32(40)23(13-10-20-6-2-1-3-7-20)25-18-36-27-14-11-21(31(34)35)16-24(25)27/h1-9,11-12,14-19,23,36H,10,13H2,(H3,34,35)(H,38,40).
What are the key properties of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide?
N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide has a molecular weight of 530.61 g/mol, XLogP of 6.29, 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)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide is sourced from PubChem (CID 23646216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).