3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one

C35H53N3O — CID 142302510

About 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one

3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 142302510) has the molecular formula C35H53N3O and a molecular weight of 531.83 g/mol. Its IUPAC name is 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 142302510
• Molecular Formula: C35H53N3O
• Molecular Weight: 531.83 g/mol
• Exact Mass: 531.42
• IUPAC Name: 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one
• SMILES: CCCN(C)CCC(=O)N1CCC(c2ccc3[nH]c(/C(C=C(C)C)=C/C(C)=C(\C)CC)c(C(C)C)c3c2)CC1
• InChI: InChI=1S/C35H53N3O/c1-10-17-37(9)18-16-33(39)38-19-14-28(15-20-38)29-12-13-32-31(23-29)34(25(5)6)35(36-32)30(21-24(3)4)22-27(8)26(7)11-2/h12-13,21-23,25,28,36H,10-11,14-20H2,1-9H3/b27-26+,30-22+
• InChIKey: IPNKYQRDSIXCKJ-MBFIOYCASA-N
• XLogP: 8.83
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.83
LogP ≤ 5	8.83
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 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one (CID 142302510) is 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one is CCCN(C)CCC(=O)N1CCC(c2ccc3[nH]c(/C(C=C(C)C)=C/C(C)=C(\C)CC)c(C(C)C)c3c2)CC1.

What is the InChIKey of 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one?

The InChIKey is IPNKYQRDSIXCKJ-MBFIOYCASA-N. The full InChI is InChI=1S/C35H53N3O/c1-10-17-37(9)18-16-33(39)38-19-14-28(15-20-38)29-12-13-32-31(23-29)34(25(5)6)35(36-32)30(21-24(3)4)22-27(8)26(7)11-2/h12-13,21-23,25,28,36H,10-11,14-20H2,1-9H3/b27-26+,30-22+.

What are the key properties of 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one?

3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 531.83 g/mol, XLogP of 8.83, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl(propyl)amino]-1-[4-[3-propan-2-yl-2-[(4E,6E)-2,6,7-trimethylnona-2,4,6-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 142302510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).