2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one

C31H38N2O4Si — CID 23788523

IUPAC2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(-n4[nH]c5ccccc5c4=O)c3)O[C@@H]2CCO)cc1
InChIInChI=1S/C31H38N2O4Si/c1-21-28(37-29(18-19-34)30(21)38(3,4)25-15-13-24(36-2)14-16-25)17-12-22-8-7-9-23(20-22)33-31(35)26-10-5-6-11-27(26)32-33/h5-11,13-16,20-21,28-30,32,34H,12,17-19H2,1-4H3/t21-,28+,29-,30+/m1/s1
InChIKeyCSLZFAKWQMQZBD-YUJRYHFISA-N
MW530.74 g/mol
LogP5.03
Rot. Bonds9

About 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one

2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one (PubChem CID 23788523) has the molecular formula C31H38N2O4Si and a molecular weight of 530.74 g/mol. Its IUPAC name is 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one.

Molecular Properties

Compound Name2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one
PubChem CID23788523
Molecular FormulaC31H38N2O4Si
Molecular Weight530.74 g/mol
Exact Mass530.26
IUPAC Name2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(-n4[nH]c5ccccc5c4=O)c3)O[C@@H]2CCO)cc1
InChIInChI=1S/C31H38N2O4Si/c1-21-28(37-29(18-19-34)30(21)38(3,4)25-15-13-24(36-2)14-16-25)17-12-22-8-7-9-23(20-22)33-31(35)26-10-5-6-11-27(26)32-33/h5-11,13-16,20-21,28-30,32,34H,12,17-19H2,1-4H3/t21-,28+,29-,30+/m1/s1
InChIKeyCSLZFAKWQMQZBD-YUJRYHFISA-N
XLogP5.03
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one?
The IUPAC name of 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one (CID 23788523) is 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one.
What is the SMILES notation for 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one?
The canonical SMILES for 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one is COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(-n4[nH]c5ccccc5c4=O)c3)O[C@@H]2CCO)cc1.
What is the InChIKey of 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one?
The InChIKey is CSLZFAKWQMQZBD-YUJRYHFISA-N. The full InChI is InChI=1S/C31H38N2O4Si/c1-21-28(37-29(18-19-34)30(21)38(3,4)25-15-13-24(36-2)14-16-25)17-12-22-8-7-9-23(20-22)33-31(35)26-10-5-6-11-27(26)32-33/h5-11,13-16,20-21,28-30,32,34H,12,17-19H2,1-4H3/t21-,28+,29-,30+/m1/s1.
What are the key properties of 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one?
2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one has a molecular weight of 530.74 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one is sourced from PubChem (CID 23788523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).