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

C29H38FN5O4 — CID 23986130

About (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23986130) has the molecular formula C29H38FN5O4 and a molecular weight of 539.65 g/mol. Its IUPAC name is (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23986130
• Molecular Formula: C29H38FN5O4
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.29
• IUPAC Name: (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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](CCn3cc(CCO)nn3)[C@H](C(C)(C)F)[C@H]2C)c2cc(N3CCCCC3=O)ccc21
• InChI: InChI=1S/C29H38FN5O4/c1-5-13-35-23-10-9-21(34-14-7-6-8-25(34)37)17-22(23)29(27(35)38)19(2)26(28(3,4)30)24(39-29)11-15-33-18-20(12-16-36)31-32-33/h5,9-10,17-19,24,26,36H,1,6-8,11-16H2,2-4H3/t19-,24+,26-,29+/m1/s1
• InChIKey: SQECDDGYICEPPY-LUHRNEFFSA-N
• XLogP: 3.55
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23986130) is (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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](CCn3cc(CCO)nn3)[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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is SQECDDGYICEPPY-LUHRNEFFSA-N. The full InChI is InChI=1S/C29H38FN5O4/c1-5-13-35-23-10-9-21(34-14-7-6-8-25(34)37)17-22(23)29(27(35)38)19(2)26(28(3,4)30)24(39-29)11-15-33-18-20(12-16-36)31-32-33/h5,9-10,17-19,24,26,36H,1,6-8,11-16H2,2-4H3/t19-,24+,26-,29+/m1/s1.

What are the key properties of (3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 539.65 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23986130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).