sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate

C31H26ClF2N2NaO2S — CID 122422707

About sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate

sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate (PubChem CID 122422707) has the molecular formula C31H26ClF2N2NaO2S and a molecular weight of 587.07 g/mol. Its IUPAC name is sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate.

Molecular Properties

• Compound Name: sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate
• PubChem CID: 122422707
• Molecular Formula: C31H26ClF2N2NaO2S
• Molecular Weight: 587.07 g/mol
• Exact Mass: 586.13
• IUPAC Name: sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate
• SMILES: O=C([O-])c1cccc(Sc2c(C3CC3)n(CCN3CC4(CCC4)c4ccccc43)c3c(F)c(Cl)ccc23)c1F.[Na+]
• InChI: InChI=1S/C31H27ClF2N2O2S.Na/c32-22-12-11-20-28(26(22)34)36(16-15-35-17-31(13-4-14-31)21-6-1-2-7-23(21)35)27(18-9-10-18)29(20)39-24-8-3-5-19(25(24)33)30(37)38;/h1-3,5-8,11-12,18H,4,9-10,13-17H2,(H,37,38);/q;+1/p-1
• InChIKey: MKFUZIPNNKCOHV-UHFFFAOYSA-M
• XLogP: 3.91
• TPSA: 48.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate?

The IUPAC name of sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate (CID 122422707) is sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate.

What is the SMILES notation for sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate?

The canonical SMILES for sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate is O=C([O-])c1cccc(Sc2c(C3CC3)n(CCN3CC4(CCC4)c4ccccc43)c3c(F)c(Cl)ccc23)c1F.[Na+].

What is the InChIKey of sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate?

The InChIKey is MKFUZIPNNKCOHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27ClF2N2O2S.Na/c32-22-12-11-20-28(26(22)34)36(16-15-35-17-31(13-4-14-31)21-6-1-2-7-23(21)35)27(18-9-10-18)29(20)39-24-8-3-5-19(25(24)33)30(37)38;/h1-3,5-8,11-12,18H,4,9-10,13-17H2,(H,37,38);/q;+1/p-1.

What are the key properties of sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate?

sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate has a molecular weight of 587.07 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[6-chloro-2-cyclopropyl-7-fluoro-1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylethyl)indol-3-yl]sulfanyl-2-fluorobenzoate is sourced from PubChem (CID 122422707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).