(2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

C42H40N4O4Si — CID 166128706

About (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166128706) has the molecular formula C42H40N4O4Si and a molecular weight of 692.89 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 166128706
• Molecular Formula: C42H40N4O4Si
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.28
• IUPAC Name: (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cccc5c4OCC5O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)n[nH]c3c1)C(=O)N2
• InChI: InChI=1S/C42H40N4O4Si/c1-41(2,3)51(28-12-7-5-8-13-28,29-14-9-6-10-15-29)50-37-25-49-38-31(37)16-11-17-35(38)43-39-30-20-18-26(22-36(30)45-46-39)33-24-42(33)32-23-27(48-4)19-21-34(32)44-40(42)47/h5-23,33,37H,24-25H2,1-4H3,(H,44,47)(H2,43,45,46)/t33-,37?,42-/m0/s1
• InChIKey: VLGYGKJBMQTQFH-DVVTZHNYSA-N
• XLogP: 7.70
• TPSA: 97.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166128706) is (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

What is the SMILES notation for (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cccc5c4OCC5O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)n[nH]c3c1)C(=O)N2.

What is the InChIKey of (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is VLGYGKJBMQTQFH-DVVTZHNYSA-N. The full InChI is InChI=1S/C42H40N4O4Si/c1-41(2,3)51(28-12-7-5-8-13-28,29-14-9-6-10-15-29)50-37-25-49-38-31(37)16-11-17-35(38)43-39-30-20-18-26(22-36(30)45-46-39)33-24-42(33)32-23-27(48-4)19-21-34(32)44-40(42)47/h5-23,33,37H,24-25H2,1-4H3,(H,44,47)(H2,43,45,46)/t33-,37?,42-/m0/s1.

What are the key properties of (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

(2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 692.89 g/mol, XLogP of 7.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-2'-[3-[[3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1-benzofuran-7-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166128706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).