tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate

C31H43ClFN7O4Si — CID 170550392

About tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate

tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate (PubChem CID 170550392) has the molecular formula C31H43ClFN7O4Si and a molecular weight of 660.27 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate
• PubChem CID: 170550392
• Molecular Formula: C31H43ClFN7O4Si
• Molecular Weight: 660.27 g/mol
• Exact Mass: 659.28
• IUPAC Name: tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(Cl)c(F)c2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn(CCO[Si](C)(C)C(C)(C)C)nn1
• InChI: InChI=1S/C31H43ClFN7O4Si/c1-30(2,3)44-29(41)35-23-15-22(32)27(33)28-26(23)21(20-16-34-40(17-20)25-11-9-10-13-42-25)18-39(28)24-19-38(37-36-24)12-14-43-45(7,8)31(4,5)6/h15-19,25H,9-14H2,1-8H3,(H,35,41)
• InChIKey: ODMCPYAHJRESTD-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 110.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.27
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate (CID 170550392) is tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(F)c2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn(CCO[Si](C)(C)C(C)(C)C)nn1.

What is the InChIKey of tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate?

The InChIKey is ODMCPYAHJRESTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClFN7O4Si/c1-30(2,3)44-29(41)35-23-15-22(32)27(33)28-26(23)21(20-16-34-40(17-20)25-11-9-10-13-42-25)18-39(28)24-19-38(37-36-24)12-14-43-45(7,8)31(4,5)6/h15-19,25H,9-14H2,1-8H3,(H,35,41).

What are the key properties of tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate?

tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate has a molecular weight of 660.27 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]triazol-4-yl]-6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]carbamate is sourced from PubChem (CID 170550392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).