[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone

C30H40FN3O — CID 142302417

About [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone

[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone (PubChem CID 142302417) has the molecular formula C30H40FN3O and a molecular weight of 477.67 g/mol. Its IUPAC name is [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone
• PubChem CID: 142302417
• Molecular Formula: C30H40FN3O
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.32
• IUPAC Name: [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone
• SMILES: C=C(C)/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(C(=O)[C@@H]4C[C@H](F)CN4)CC3)cc2c1C(C)C
• InChI: InChI=1S/C30H40FN3O/c1-18(2)13-23(14-19(3)4)29-28(20(5)6)25-15-22(7-8-26(25)33-29)21-9-11-34(12-10-21)30(35)27-16-24(31)17-32-27/h7-8,13-15,20-21,24,27,32-33H,1,9-12,16-17H2,2-6H3/b23-13+/t24-,27-/m0/s1
• InChIKey: QFDXKTMXTGWWON-YUAGKAGBSA-N
• XLogP: 6.62
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	6.62
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)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone?

The IUPAC name of [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone (CID 142302417) is [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone.

What is the SMILES notation for [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone?

The canonical SMILES for [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone is C=C(C)/C=C(\C=C(C)C)c1[nH]c2ccc(C3CCN(C(=O)[C@@H]4C[C@H](F)CN4)CC3)cc2c1C(C)C.

What is the InChIKey of [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone?

The InChIKey is QFDXKTMXTGWWON-YUAGKAGBSA-N. The full InChI is InChI=1S/C30H40FN3O/c1-18(2)13-23(14-19(3)4)29-28(20(5)6)25-15-22(7-8-26(25)33-29)21-9-11-34(12-10-21)30(35)27-16-24(31)17-32-27/h7-8,13-15,20-21,24,27,32-33H,1,9-12,16-17H2,2-6H3/b23-13+/t24-,27-/m0/s1.

What are the key properties of [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone?

[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone has a molecular weight of 477.67 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-[(2S,4S)-4-fluoropyrrolidin-2-yl]methanone is sourced from PubChem (CID 142302417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).