[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone

C21H25FN2O2SSi — CID 155713311

IUPAC[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone
SMILESCC(C)(C)[Si](C)(C)OC1(c2csc(C(=O)c3c[nH]c4cc(F)ccc34)n2)CC1
InChIInChI=1S/C21H25FN2O2SSi/c1-20(2,3)28(4,5)26-21(8-9-21)17-12-27-19(24-17)18(25)15-11-23-16-10-13(22)6-7-14(15)16/h6-7,10-12,23H,8-9H2,1-5H3
InChIKeyNXOQLKDWHNDNBV-UHFFFAOYSA-N
MW416.59 g/mol
LogP6.01
Rot. Bonds5

About [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone

[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone (PubChem CID 155713311) has the molecular formula C21H25FN2O2SSi and a molecular weight of 416.59 g/mol. Its IUPAC name is [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone
PubChem CID155713311
Molecular FormulaC21H25FN2O2SSi
Molecular Weight416.59 g/mol
Exact Mass416.14
IUPAC Name[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone
SMILESCC(C)(C)[Si](C)(C)OC1(c2csc(C(=O)c3c[nH]c4cc(F)ccc34)n2)CC1
InChIInChI=1S/C21H25FN2O2SSi/c1-20(2,3)28(4,5)26-21(8-9-21)17-12-27-19(24-17)18(25)15-11-23-16-10-13(22)6-7-14(15)16/h6-7,10-12,23H,8-9H2,1-5H3
InChIKeyNXOQLKDWHNDNBV-UHFFFAOYSA-N
XLogP6.01
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone?
The IUPAC name of [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone (CID 155713311) is [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone.
What is the SMILES notation for [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone?
The canonical SMILES for [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone is CC(C)(C)[Si](C)(C)OC1(c2csc(C(=O)c3c[nH]c4cc(F)ccc34)n2)CC1.
What is the InChIKey of [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone?
The InChIKey is NXOQLKDWHNDNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2SSi/c1-20(2,3)28(4,5)26-21(8-9-21)17-12-27-19(24-17)18(25)15-11-23-16-10-13(22)6-7-14(15)16/h6-7,10-12,23H,8-9H2,1-5H3.
What are the key properties of [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone?
[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone has a molecular weight of 416.59 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone is sourced from PubChem (CID 155713311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).