1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

C30H40F2N4O2 — CID 145432116

About 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 145432116) has the molecular formula C30H40F2N4O2 and a molecular weight of 526.67 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 145432116
• Molecular Formula: C30H40F2N4O2
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.31
• IUPAC Name: 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
• SMILES: [H]/N=C(CC)/C(=C\C(=C/C)c1[nH]c2ccc(C3CCN(CC(=O)N4CC(F)(F)C4)CC3)cc2c1C(C)C)OC
• InChI: InChI=1S/C30H40F2N4O2/c1-6-20(15-26(38-5)24(33)7-2)29-28(19(3)4)23-14-22(8-9-25(23)34-29)21-10-12-35(13-11-21)16-27(37)36-17-30(31,32)18-36/h6,8-9,14-15,19,21,33-34H,7,10-13,16-18H2,1-5H3/b20-6+,26-15+,33-24+
• InChIKey: AFUAUXCGXYUUMV-JKDNURCLSA-N
• XLogP: 6.31
• TPSA: 72.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 145432116) is 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is [H]/N=C(CC)/C(=C\C(=C/C)c1[nH]c2ccc(C3CCN(CC(=O)N4CC(F)(F)C4)CC3)cc2c1C(C)C)OC.

What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

The InChIKey is AFUAUXCGXYUUMV-JKDNURCLSA-N. The full InChI is InChI=1S/C30H40F2N4O2/c1-6-20(15-26(38-5)24(33)7-2)29-28(19(3)4)23-14-22(8-9-25(23)34-29)21-10-12-35(13-11-21)16-27(37)36-17-30(31,32)18-36/h6,8-9,14-15,19,21,33-34H,7,10-13,16-18H2,1-5H3/b20-6+,26-15+,33-24+.

What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 526.67 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 145432116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).