tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H32FN3O6S — CID 135184801

About tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 135184801) has the molecular formula C28H32FN3O6S and a molecular weight of 557.64 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 135184801
• Molecular Formula: C28H32FN3O6S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.20
• IUPAC Name: tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1cc(F)ccc1S(=O)(=O)Nc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2c(c1)C1(CCC1)C(=O)N2
• InChI: InChI=1S/C28H32FN3O6S/c1-27(2,3)38-26(34)32-12-8-17(9-13-32)20-15-19(16-21-24(20)30-25(33)28(21)10-5-11-28)31-39(35,36)23-7-6-18(29)14-22(23)37-4/h6-8,14-16,31H,5,9-13H2,1-4H3,(H,30,33)
• InChIKey: IGFXHPYYIMMYNW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 135184801) is tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(F)ccc1S(=O)(=O)Nc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2c(c1)C1(CCC1)C(=O)N2.

What is the InChIKey of tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is IGFXHPYYIMMYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O6S/c1-27(2,3)38-26(34)32-12-8-17(9-13-32)20-15-19(16-21-24(20)30-25(33)28(21)10-5-11-28)31-39(35,36)23-7-6-18(29)14-22(23)37-4/h6-8,14-16,31H,5,9-13H2,1-4H3,(H,30,33).

What are the key properties of tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 557.64 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 135184801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).