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

C23H31FN4O3Si — CID 23749456

IUPAC(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2ccccc21
InChIInChI=1S/C23H31FN4O3Si/c1-5-12-28-19-9-7-6-8-18(19)23(22(28)30)16(2)21(32(3,4)24)20(31-23)10-13-27-15-17(11-14-29)25-26-27/h5-9,15-16,20-21,29H,1,10-14H2,2-4H3/t16-,20+,21-,23+/m0/s1
InChIKeyVFMFYVBUZWXABM-ZERUQHPESA-N
MW458.61 g/mol
LogP3.21
Rot. Bonds8

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

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23749456) has the molecular formula C23H31FN4O3Si and a molecular weight of 458.61 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23749456
Molecular FormulaC23H31FN4O3Si
Molecular Weight458.61 g/mol
Exact Mass458.21
IUPAC Name(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2ccccc21
InChIInChI=1S/C23H31FN4O3Si/c1-5-12-28-19-9-7-6-8-18(19)23(22(28)30)16(2)21(32(3,4)24)20(31-23)10-13-27-15-17(11-14-29)25-26-27/h5-9,15-16,20-21,29H,1,10-14H2,2-4H3/t16-,20+,21-,23+/m0/s1
InChIKeyVFMFYVBUZWXABM-ZERUQHPESA-N
XLogP3.21
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23900261
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-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 23900260
[1-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
CID 23757427
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23900271
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23872533
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23956391
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23983904
N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide
CID 23929701
N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-N-phenylformamide
CID 23757779
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23758415
(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
CID 23786650
N-[3-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide
CID 23873590

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23749456) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2ccccc21.
What is the InChIKey of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is VFMFYVBUZWXABM-ZERUQHPESA-N. The full InChI is InChI=1S/C23H31FN4O3Si/c1-5-12-28-19-9-7-6-8-18(19)23(22(28)30)16(2)21(32(3,4)24)20(31-23)10-13-27-15-17(11-14-29)25-26-27/h5-9,15-16,20-21,29H,1,10-14H2,2-4H3/t16-,20+,21-,23+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 458.61 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23749456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).