1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C30H29BrFN3O — CID 18382387

About 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 18382387) has the molecular formula C30H29BrFN3O and a molecular weight of 546.48 g/mol. Its IUPAC name is 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
• PubChem CID: 18382387
• Molecular Formula: C30H29BrFN3O
• Molecular Weight: 546.48 g/mol
• Exact Mass: 545.15
• IUPAC Name: 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
• SMILES: N#Cc1ccc2c(c1)COC2(CCCNCCCCc1c[nH]c2ccc(Br)cc12)c1ccc(F)cc1
• InChI: InChI=1S/C30H29BrFN3O/c31-25-8-12-29-27(17-25)22(19-35-29)4-1-2-14-34-15-3-13-30(24-6-9-26(32)10-7-24)28-11-5-21(18-33)16-23(28)20-36-30/h5-12,16-17,19,34-35H,1-4,13-15,20H2
• InChIKey: ZNQGZDIUDVRHNT-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 60.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?

The IUPAC name of 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 18382387) is 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

What is the SMILES notation for 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?

The canonical SMILES for 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)COC2(CCCNCCCCc1c[nH]c2ccc(Br)cc12)c1ccc(F)cc1.

What is the InChIKey of 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?

The InChIKey is ZNQGZDIUDVRHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrFN3O/c31-25-8-12-29-27(17-25)22(19-35-29)4-1-2-14-34-15-3-13-30(24-6-9-26(32)10-7-24)28-11-5-21(18-33)16-23(28)20-36-30/h5-12,16-17,19,34-35H,1-4,13-15,20H2.

What are the key properties of 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?

1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 546.48 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(5-bromo-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 18382387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).