carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one

C27H29F2NO5S — CID 165052573

About carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one

carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one (PubChem CID 165052573) has the molecular formula C27H29F2NO5S and a molecular weight of 517.59 g/mol. Its IUPAC name is carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one
• PubChem CID: 165052573
• Molecular Formula: C27H29F2NO5S
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.17
• IUPAC Name: carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one
• SMILES: CC1(CC(=O)c2ccc3c(c2)C2(CCCC2)C(=O)N3c2ccccc2)CCS(=O)(=O)CC1.O=C(F)F
• InChI: InChI=1S/C26H29NO4S.CF2O/c1-25(13-15-32(30,31)16-14-25)18-23(28)19-9-10-22-21(17-19)26(11-5-6-12-26)24(29)27(22)20-7-3-2-4-8-20;2-1(3)4/h2-4,7-10,17H,5-6,11-16,18H2,1H3
• InChIKey: PXAGPHQMRNYETB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 88.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one?

The IUPAC name of carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one (CID 165052573) is carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one.

What is the SMILES notation for carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one?

The canonical SMILES for carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one is CC1(CC(=O)c2ccc3c(c2)C2(CCCC2)C(=O)N3c2ccccc2)CCS(=O)(=O)CC1.O=C(F)F.

What is the InChIKey of carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one?

The InChIKey is PXAGPHQMRNYETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S.CF2O/c1-25(13-15-32(30,31)16-14-25)18-23(28)19-9-10-22-21(17-19)26(11-5-6-12-26)24(29)27(22)20-7-3-2-4-8-20;2-1(3)4/h2-4,7-10,17H,5-6,11-16,18H2,1H3;.

What are the key properties of carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one?

carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one has a molecular weight of 517.59 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one is sourced from PubChem (CID 165052573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).