[4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone

C30H41N3O — CID 142302550

About [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone

[4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone (PubChem CID 142302550) has the molecular formula C30H41N3O and a molecular weight of 459.68 g/mol. Its IUPAC name is [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
• PubChem CID: 142302550
• Molecular Formula: C30H41N3O
• Molecular Weight: 459.68 g/mol
• Exact Mass: 459.32
• IUPAC Name: [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
• SMILES: C=C(C)/C=C(\C=CC)c1[nH]c2ccc(C3CCN(C(=O)[C@@H]4CCCCN4)CC3)cc2c1C(C)C
• InChI: InChI=1S/C30H41N3O/c1-6-9-24(18-20(2)3)29-28(21(4)5)25-19-23(11-12-26(25)32-29)22-13-16-33(17-14-22)30(34)27-10-7-8-15-31-27/h6,9,11-12,18-19,21-22,27,31-32H,2,7-8,10,13-17H2,1,3-5H3/b9-6?,24-18+/t27-/m0/s1
• InChIKey: QIDDDLAEEPLORK-HJWJLHEFSA-N
• XLogP: 6.68
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
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 [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?

The IUPAC name of [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone (CID 142302550) is [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone.

What is the SMILES notation for [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?

The canonical SMILES for [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone is C=C(C)/C=C(\C=CC)c1[nH]c2ccc(C3CCN(C(=O)[C@@H]4CCCCN4)CC3)cc2c1C(C)C.

What is the InChIKey of [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?

The InChIKey is QIDDDLAEEPLORK-HJWJLHEFSA-N. The full InChI is InChI=1S/C30H41N3O/c1-6-9-24(18-20(2)3)29-28(21(4)5)25-19-23(11-12-26(25)32-29)22-13-16-33(17-14-22)30(34)27-10-7-8-15-31-27/h6,9,11-12,18-19,21-22,27,31-32H,2,7-8,10,13-17H2,1,3-5H3/b9-6?,24-18+/t27-/m0/s1.

What are the key properties of [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?

[4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone has a molecular weight of 459.68 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone is sourced from PubChem (CID 142302550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).