5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one

C31H30ClF3N2O3S — CID 145209256

About 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one

5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 145209256) has the molecular formula C31H30ClF3N2O3S and a molecular weight of 603.11 g/mol. Its IUPAC name is 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
• PubChem CID: 145209256
• Molecular Formula: C31H30ClF3N2O3S
• Molecular Weight: 603.11 g/mol
• Exact Mass: 602.16
• IUPAC Name: 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
• SMILES: COc1ccc(CN2C(=O)C3(CCC3)c3cc(NSc4ccc(Cl)cc4F)cc(OC4CCC(F)(F)CC4)c32)cc1
• InChI: InChI=1S/C31H30ClF3N2O3S/c1-39-22-6-3-19(4-7-22)18-37-28-24(30(29(37)38)11-2-12-30)16-21(36-41-27-8-5-20(32)15-25(27)33)17-26(28)40-23-9-13-31(34,35)14-10-23/h3-8,15-17,23,36H,2,9-14,18H2,1H3
• InChIKey: FLQIIKHHHKJEBT-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.11
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?

The IUPAC name of 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one (CID 145209256) is 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one.

What is the SMILES notation for 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?

The canonical SMILES for 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(NSc4ccc(Cl)cc4F)cc(OC4CCC(F)(F)CC4)c32)cc1.

What is the InChIKey of 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?

The InChIKey is FLQIIKHHHKJEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N2O3S/c1-39-22-6-3-19(4-7-22)18-37-28-24(30(29(37)38)11-2-12-30)16-21(36-41-27-8-5-20(32)15-25(27)33)17-26(28)40-23-9-13-31(34,35)14-10-23/h3-8,15-17,23,36H,2,9-14,18H2,1H3.

What are the key properties of 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one?

5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 603.11 g/mol, XLogP of 8.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[(4-chloro-2-fluorophenyl)sulfanylamino]-7'-(4,4-difluorocyclohexyl)oxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 145209256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).