1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile

C29H28FN3O2 — CID 72793695

IUPAC1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCOc1ccc2[nH]cc(CN(C)CCCC3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)c2c1
InChIInChI=1S/C29H28FN3O2/c1-33(18-22-17-32-28-11-9-25(34-2)15-26(22)28)13-3-12-29(23-5-7-24(30)8-6-23)27-10-4-20(16-31)14-21(27)19-35-29/h4-11,14-15,17,32H,3,12-13,18-19H2,1-2H3
InChIKeyCKTRVQRYRAVIKV-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.87
Rot. Bonds8

About 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile

1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 72793695) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile
PubChem CID72793695
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCOc1ccc2[nH]cc(CN(C)CCCC3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)c2c1
InChIInChI=1S/C29H28FN3O2/c1-33(18-22-17-32-28-11-9-25(34-2)15-26(22)28)13-3-12-29(23-5-7-24(30)8-6-23)27-10-4-20(16-31)14-21(27)19-35-29/h4-11,14-15,17,32H,3,12-13,18-19H2,1-2H3
InChIKeyCKTRVQRYRAVIKV-UHFFFAOYSA-N
XLogP5.87
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile (CID 72793695) is 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile is COc1ccc2[nH]cc(CN(C)CCCC3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)c2c1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile?
The InChIKey is CKTRVQRYRAVIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-33(18-22-17-32-28-11-9-25(34-2)15-26(22)28)13-3-12-29(23-5-7-24(30)8-6-23)27-10-4-20(16-31)14-21(27)19-35-29/h4-11,14-15,17,32H,3,12-13,18-19H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 469.56 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[3-[(5-methoxy-1H-indol-3-yl)methyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 72793695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).