[2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate

C26H18ClF3N2O4 — CID 175299377

About [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate

[2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate (PubChem CID 175299377) has the molecular formula C26H18ClF3N2O4 and a molecular weight of 514.89 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate.

Molecular Properties

• Compound Name: [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate
• PubChem CID: 175299377
• Molecular Formula: C26H18ClF3N2O4
• Molecular Weight: 514.89 g/mol
• Exact Mass: 514.09
• IUPAC Name: [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate
• SMILES: CCC(=O)Oc1c(NC(=O)c2c(F)cccc2Cl)cccc1N1C[C@]2(CC2=O)c2ccc(F)c(F)c21
• InChI: InChI=1S/C26H18ClF3N2O4/c1-2-20(34)36-24-17(31-25(35)21-14(27)5-3-6-15(21)28)7-4-8-18(24)32-12-26(11-19(26)33)13-9-10-16(29)22(30)23(13)32/h3-10H,2,11-12H2,1H3,(H,31,35)/t26-/m1/s1
• InChIKey: LFOYTGBDGPYMFV-AREMUKBSSA-N
• XLogP: 5.69
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.89
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate?

The IUPAC name of [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate (CID 175299377) is [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate.

What is the SMILES notation for [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate?

The canonical SMILES for [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate is CCC(=O)Oc1c(NC(=O)c2c(F)cccc2Cl)cccc1N1C[C@]2(CC2=O)c2ccc(F)c(F)c21.

What is the InChIKey of [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate?

The InChIKey is LFOYTGBDGPYMFV-AREMUKBSSA-N. The full InChI is InChI=1S/C26H18ClF3N2O4/c1-2-20(34)36-24-17(31-25(35)21-14(27)5-3-6-15(21)28)7-4-8-18(24)32-12-26(11-19(26)33)13-9-10-16(29)22(30)23(13)32/h3-10H,2,11-12H2,1H3,(H,31,35)/t26-/m1/s1.

What are the key properties of [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate?

[2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate has a molecular weight of 514.89 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-6-fluorobenzoyl)amino]-6-[(3S)-6,7-difluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl]phenyl] propanoate is sourced from PubChem (CID 175299377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).