3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile

C28H31FN4O — CID 10276230

IUPAC3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCn1cc(C2CCC(N3CCN(c4cc(F)cc5c4OCC5)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C28H31FN4O/c1-31-18-25(24-14-19(17-30)2-7-26(24)31)20-3-5-23(6-4-20)32-9-11-33(12-10-32)27-16-22(29)15-21-8-13-34-28(21)27/h2,7,14-16,18,20,23H,3-6,8-13H2,1H3
InChIKeyAOLVBTKEBPEJST-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.97
Rot. Bonds3

About 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile

3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (PubChem CID 10276230) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
PubChem CID10276230
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
SMILESCn1cc(C2CCC(N3CCN(c4cc(F)cc5c4OCC5)CC3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C28H31FN4O/c1-31-18-25(24-14-19(17-30)2-7-26(24)31)20-3-5-23(6-4-20)32-9-11-33(12-10-32)27-16-22(29)15-21-8-13-34-28(21)27/h2,7,14-16,18,20,23H,3-6,8-13H2,1H3
InChIKeyAOLVBTKEBPEJST-UHFFFAOYSA-N
XLogP4.97
TPSA44.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile (CID 10276230) is 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile is Cn1cc(C2CCC(N3CCN(c4cc(F)cc5c4OCC5)CC3)CC2)c2cc(C#N)ccc21.
What is the InChIKey of 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
The InChIKey is AOLVBTKEBPEJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-31-18-25(24-14-19(17-30)2-7-26(24)31)20-3-5-23(6-4-20)32-9-11-33(12-10-32)27-16-22(29)15-21-8-13-34-28(21)27/h2,7,14-16,18,20,23H,3-6,8-13H2,1H3.
What are the key properties of 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile?
3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile has a molecular weight of 458.58 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 10276230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).