(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C25H33FN2O4 — CID 23789113

About (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23789113) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23789113
• Molecular Formula: C25H33FN2O4
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.24
• IUPAC Name: (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@@]2(O[C@@H](CCO)[C@H](C(C)(C)F)[C@H]2C)c2cc(N3CCCCC3=O)ccc21
• InChI: InChI=1S/C25H33FN2O4/c1-5-12-28-19-10-9-17(27-13-7-6-8-21(27)30)15-18(19)25(23(28)31)16(2)22(24(3,4)26)20(32-25)11-14-29/h5,9-10,15-16,20,22,29H,1,6-8,11-14H2,2-4H3/t16-,20+,22-,25+/m1/s1
• InChIKey: GZWOICGFKWOPSK-FYVKVLNXSA-N
• XLogP: 3.71
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23789113) is (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@@]2(O[C@@H](CCO)[C@H](C(C)(C)F)[C@H]2C)c2cc(N3CCCCC3=O)ccc21.

What is the InChIKey of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is GZWOICGFKWOPSK-FYVKVLNXSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-5-12-28-19-10-9-17(27-13-7-6-8-21(27)30)15-18(19)25(23(28)31)16(2)22(24(3,4)26)20(32-25)11-14-29/h5,9-10,15-16,20,22,29H,1,6-8,11-14H2,2-4H3/t16-,20+,22-,25+/m1/s1.

What are the key properties of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 444.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23789113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).