cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone

C26H29F2N3O3 — CID 142343599

About cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone

cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone (PubChem CID 142343599) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone
• PubChem CID: 142343599
• Molecular Formula: C26H29F2N3O3
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.22
• IUPAC Name: cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone
• SMILES: C=C(F)/C=C(/CN1CC2(CN(C(=O)C3CC3)C2)c2c([nH]c3cc(OC)ccc23)C1CO)C(=C)F
• InChI: InChI=1S/C26H29F2N3O3/c1-15(27)8-18(16(2)28)10-30-12-26(13-31(14-26)25(33)17-4-5-17)23-20-7-6-19(34-3)9-21(20)29-24(23)22(30)11-32/h6-9,17,22,29,32H,1-2,4-5,10-14H2,3H3/b18-8-
• InChIKey: JFNZZQKHIWFRCE-LSCVHKIXSA-N
• XLogP: 3.91
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone?

The IUPAC name of cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone (CID 142343599) is cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone.

What is the SMILES notation for cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone?

The canonical SMILES for cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone is C=C(F)/C=C(/CN1CC2(CN(C(=O)C3CC3)C2)c2c([nH]c3cc(OC)ccc23)C1CO)C(=C)F.

What is the InChIKey of cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone?

The InChIKey is JFNZZQKHIWFRCE-LSCVHKIXSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-15(27)8-18(16(2)28)10-30-12-26(13-31(14-26)25(33)17-4-5-17)23-20-7-6-19(34-3)9-21(20)29-24(23)22(30)11-32/h6-9,17,22,29,32H,1-2,4-5,10-14H2,3H3/b18-8-.

What are the key properties of cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone?

cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone has a molecular weight of 469.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone is sourced from PubChem (CID 142343599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).