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

C21H28FN5O5Si — CID 23844624

IUPAC(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(C)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H28FN5O5Si/c1-13-19(33(3,4)22)18(7-9-26-12-14(8-10-28)23-24-26)32-21(13)16-11-15(27(30)31)5-6-17(16)25(2)20(21)29/h5-6,11-13,18-19,28H,7-10H2,1-4H3/t13-,18+,19-,21+/m1/s1
InChIKeyWDVYIAMZYMLCFJ-AHIVWLDNSA-N
MW477.57 g/mol
LogP2.56
Rot. Bonds7

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

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (PubChem CID 23844624) has the molecular formula C21H28FN5O5Si and a molecular weight of 477.57 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
PubChem CID23844624
Molecular FormulaC21H28FN5O5Si
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Name(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(C)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H28FN5O5Si/c1-13-19(33(3,4)22)18(7-9-26-12-14(8-10-28)23-24-26)32-21(13)16-11-15(27(30)31)5-6-17(16)25(2)20(21)29/h5-6,11-13,18-19,28H,7-10H2,1-4H3/t13-,18+,19-,21+/m1/s1
InChIKeyWDVYIAMZYMLCFJ-AHIVWLDNSA-N
XLogP2.56
TPSA123.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23900546
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845640
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23816738
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23984170
N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23873573
(2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
CID 23757422
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23929496
(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
CID 23845612
(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
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
CID 23817010
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23873275
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845345

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (CID 23844624) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(C)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?
The InChIKey is WDVYIAMZYMLCFJ-AHIVWLDNSA-N. The full InChI is InChI=1S/C21H28FN5O5Si/c1-13-19(33(3,4)22)18(7-9-26-12-14(8-10-28)23-24-26)32-21(13)16-11-15(27(30)31)5-6-17(16)25(2)20(21)29/h5-6,11-13,18-19,28H,7-10H2,1-4H3/t13-,18+,19-,21+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one has a molecular weight of 477.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23844624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).