tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate

C27H29FN4O6S — CID 140882903

About tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 140882903) has the molecular formula C27H29FN4O6S and a molecular weight of 556.62 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate
• PubChem CID: 140882903
• Molecular Formula: C27H29FN4O6S
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.18
• IUPAC Name: tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2NC(=O)C32CCC2)=CC1=O
• InChI: InChI=1S/C27H29FN4O6S/c1-26(2,3)38-25(35)32-12-9-17(15-22(32)33)29-21-14-18(31-39(36,37)19-7-5-16(28)6-8-19)13-20-23(21)30-24(34)27(20)10-4-11-27/h5-8,13-15,29,31H,4,9-12H2,1-3H3,(H,30,34)
• InChIKey: SNBHUTAKLJXVBU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 140882903) is tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2NC(=O)C32CCC2)=CC1=O.

What is the InChIKey of tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The InChIKey is SNBHUTAKLJXVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O6S/c1-26(2,3)38-25(35)32-12-9-17(15-22(32)33)29-21-14-18(31-39(36,37)19-7-5-16(28)6-8-19)13-20-23(21)30-24(34)27(20)10-4-11-27/h5-8,13-15,29,31H,4,9-12H2,1-3H3,(H,30,34).

What are the key properties of tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate?

tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[(4-fluorophenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]amino]-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 140882903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).