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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcyclopropyl-[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
SMILESC=C(F)/C=C(/CN1CC2(CN(C(=O)C3CC3)C2)c2c([nH]c3cc(OC)ccc23)C1CO)C(=C)F
InChIInChI=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-
InChIKeyJFNZZQKHIWFRCE-LSCVHKIXSA-N
MW469.53 g/mol
LogP3.91
Rot. Bonds7

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 NameCyclopropyl-[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 CID142343599
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Namecyclopropyl-[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
SMILESC=C(F)/C=C(/CN1CC2(CN(C(=O)C3CC3)C2)c2c([nH]c3cc(OC)ccc23)C1CO)C(=C)F
InChIInChI=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-
InChIKeyJFNZZQKHIWFRCE-LSCVHKIXSA-N
XLogP3.91
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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