(4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile

C29H33N5O — CID 145431865

About (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile

(4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile (PubChem CID 145431865) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile
• PubChem CID: 145431865
• Molecular Formula: C29H33N5O
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.27
• IUPAC Name: (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile
• SMILES: CC(C)c1c(C2=C/CCC3N=CN=C3/C(C#N)=C\2)[nH]c2ccc(C3CCN(C4COC4)CC3)cc12
• InChI: InChI=1S/C29H33N5O/c1-18(2)27-24-13-20(19-8-10-34(11-9-19)23-15-35-16-23)6-7-25(24)33-29(27)21-4-3-5-26-28(32-17-31-26)22(12-21)14-30/h4,6-7,12-13,17-19,23,26,33H,3,5,8-11,15-16H2,1-2H3/b21-4+,22-12-
• InChIKey: AWXKQSVFFVRMMP-SZMWEBPVSA-N
• XLogP: 5.35
• TPSA: 76.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile?

The IUPAC name of (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile (CID 145431865) is (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile.

What is the SMILES notation for (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile?

The canonical SMILES for (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile is CC(C)c1c(C2=C/CCC3N=CN=C3/C(C#N)=C\2)[nH]c2ccc(C3CCN(C4COC4)CC3)cc12.

What is the InChIKey of (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile?

The InChIKey is AWXKQSVFFVRMMP-SZMWEBPVSA-N. The full InChI is InChI=1S/C29H33N5O/c1-18(2)27-24-13-20(19-8-10-34(11-9-19)23-15-35-16-23)6-7-25(24)33-29(27)21-4-3-5-26-28(32-17-31-26)22(12-21)14-30/h4,6-7,12-13,17-19,23,26,33H,3,5,8-11,15-16H2,1-2H3/b21-4+,22-12-.

What are the key properties of (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile?

(4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile has a molecular weight of 467.62 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6E)-6-[5-[1-(oxetan-3-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-9,9a-dihydro-8H-cycloocta[d]imidazole-4-carbonitrile is sourced from PubChem (CID 145431865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).