2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole

C33H49N3 — CID 142302638

About 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole

2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole (PubChem CID 142302638) has the molecular formula C33H49N3 and a molecular weight of 487.78 g/mol. Its IUPAC name is 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole.

Molecular Properties

• Compound Name: 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole
• PubChem CID: 142302638
• Molecular Formula: C33H49N3
• Molecular Weight: 487.78 g/mol
• Exact Mass: 487.39
• IUPAC Name: 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole
• SMILES: C/C=C\C(=C/C(C)=C(C)CC)c1[nH]c2ccc(C3CCN(C4CCN(C(C)C)CC4)CC3)cc2c1C
• InChI: InChI=1S/C33H49N3/c1-8-10-29(21-25(6)24(5)9-2)33-26(7)31-22-28(11-12-32(31)34-33)27-13-17-36(18-14-27)30-15-19-35(20-16-30)23(3)4/h8,10-12,21-23,27,30,34H,9,13-20H2,1-7H3/b10-8-,25-24?,29-21-
• InChIKey: CTWBLQXSDBGTQJ-PBHOJUHVSA-N
• XLogP: 8.23
• TPSA: 22.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.78
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole?

The IUPAC name of 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole (CID 142302638) is 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole.

What is the SMILES notation for 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole?

The canonical SMILES for 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole is C/C=C\C(=C/C(C)=C(C)CC)c1[nH]c2ccc(C3CCN(C4CCN(C(C)C)CC4)CC3)cc2c1C.

What is the InChIKey of 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole?

The InChIKey is CTWBLQXSDBGTQJ-PBHOJUHVSA-N. The full InChI is InChI=1S/C33H49N3/c1-8-10-29(21-25(6)24(5)9-2)33-26(7)31-22-28(11-12-32(31)34-33)27-13-17-36(18-14-27)30-15-19-35(20-16-30)23(3)4/h8,10-12,21-23,27,30,34H,9,13-20H2,1-7H3/b10-8-,25-24?,29-21-.

What are the key properties of 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole?

2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole has a molecular weight of 487.78 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4E)-6,7-dimethylnona-2,4,6-trien-4-yl]-3-methyl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indole is sourced from PubChem (CID 142302638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).