(3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C29H31N5O4 — CID 23902399

About (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23902399) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23902399
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc([C@H](O)c4ccccc4)nn3)C[C@H]2C)c2cc(N3CCC3=O)ccc21
• InChI: InChI=1S/C29H31N5O4/c1-3-13-34-25-10-9-21(33-15-12-26(33)35)17-23(25)29(28(34)37)19(2)16-22(38-29)11-14-32-18-24(30-31-32)27(36)20-7-5-4-6-8-20/h3-10,17-19,22,27,36H,1,11-16H2,2H3/t19-,22+,27-,29+/m1/s1
• InChIKey: GXIWHVSQCUBCDH-CHMAHBHMSA-N
• XLogP: 3.34
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.34
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,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23902399) is (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc([C@H](O)c4ccccc4)nn3)C[C@H]2C)c2cc(N3CCC3=O)ccc21.

What is the InChIKey of (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is GXIWHVSQCUBCDH-CHMAHBHMSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-3-13-34-25-10-9-21(33-15-12-26(33)35)17-23(25)29(28(34)37)19(2)16-22(38-29)11-14-32-18-24(30-31-32)27(36)20-7-5-4-6-8-20/h3-10,17-19,22,27,36H,1,11-16H2,2H3/t19-,22+,27-,29+/m1/s1.

What are the key properties of (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 513.60 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23902399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).