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

C30H29F2N3O — CID 18382458

IUPAC1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2(CCCNCCCCc1c[nH]c2ccc(F)cc12)c1ccc(F)cc1
InChIInChI=1S/C30H29F2N3O/c31-25-8-6-24(7-9-25)30(28-11-5-21(18-33)16-23(28)20-36-30)13-3-15-34-14-2-1-4-22-19-35-29-12-10-26(32)17-27(22)29/h5-12,16-17,19,34-35H,1-4,13-15,20H2
InChIKeyDQUJIVBVTWFMNG-UHFFFAOYSA-N
MW485.58 g/mol
LogP6.48
Rot. Bonds10

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

1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 18382458) has the molecular formula C30H29F2N3O and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID18382458
Molecular FormulaC30H29F2N3O
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2(CCCNCCCCc1c[nH]c2ccc(F)cc12)c1ccc(F)cc1
InChIInChI=1S/C30H29F2N3O/c31-25-8-6-24(7-9-25)30(28-11-5-21(18-33)16-23(28)20-36-30)13-3-15-34-14-2-1-4-22-19-35-29-12-10-26(32)17-27(22)29/h5-12,16-17,19,34-35H,1-4,13-15,20H2
InChIKeyDQUJIVBVTWFMNG-UHFFFAOYSA-N
XLogP6.48
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 18382458) is 1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)COC2(CCCNCCCCc1c[nH]c2ccc(F)cc12)c1ccc(F)cc1.
What is the InChIKey of 1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is DQUJIVBVTWFMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O/c31-25-8-6-24(7-9-25)30(28-11-5-21(18-33)16-23(28)20-36-30)13-3-15-34-14-2-1-4-22-19-35-29-12-10-26(32)17-27(22)29/h5-12,16-17,19,34-35H,1-4,13-15,20H2.
What are the key properties of 1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 485.58 g/mol, XLogP of 6.48, 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-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 18382458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).