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

C26H27IN4O3 — CID 23846617

IUPAC(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)C[C@@H]2C)c2cc(I)ccc21
InChIInChI=1S/C26H27IN4O3/c1-3-12-31-23-10-9-19(27)15-21(23)26(25(31)33)17(2)14-20(34-26)11-13-30-16-22(28-29-30)24(32)18-7-5-4-6-8-18/h3-10,15-17,20,24,32H,1,11-14H2,2H3/t17-,20+,24+,26+/m0/s1
InChIKeyPLWJKVCYPZKHMU-RMXZTVFFSA-N
MW570.43 g/mol
LogP4.21
Rot. Bonds7

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

(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23846617) has the molecular formula C26H27IN4O3 and a molecular weight of 570.43 g/mol. Its IUPAC name is (3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23846617
Molecular FormulaC26H27IN4O3
Molecular Weight570.43 g/mol
Exact Mass570.11
IUPAC Name(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)C[C@@H]2C)c2cc(I)ccc21
InChIInChI=1S/C26H27IN4O3/c1-3-12-31-23-10-9-19(27)15-21(23)26(25(31)33)17(2)14-20(34-26)11-13-30-16-22(28-29-30)24(32)18-7-5-4-6-8-18/h3-10,15-17,20,24,32H,1,11-14H2,2H3/t17-,20+,24+,26+/m0/s1
InChIKeyPLWJKVCYPZKHMU-RMXZTVFFSA-N
XLogP4.21
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23846617) is (3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-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(I)ccc21.
What is the InChIKey of (3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is PLWJKVCYPZKHMU-RMXZTVFFSA-N. The full InChI is InChI=1S/C26H27IN4O3/c1-3-12-31-23-10-9-19(27)15-21(23)26(25(31)33)17(2)14-20(34-26)11-13-30-16-22(28-29-30)24(32)18-7-5-4-6-8-18/h3-10,15-17,20,24,32H,1,11-14H2,2H3/t17-,20+,24+,26+/m0/s1.
What are the key properties of (3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 570.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-iodo-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23846617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).