(2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

C26H25N5O5S — CID 166129177

About (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166129177) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 166129177
• Molecular Formula: C26H25N5O5S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: CCOc1nc(S(C)(=O)=O)ccc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12
• InChI: InChI=1S/C26H25N5O5S/c1-4-36-24-20(9-10-22(29-24)37(3,33)34)27-23-16-7-5-14(11-21(16)30-31-23)18-13-26(18)17-12-15(35-2)6-8-19(17)28-25(26)32/h5-12,18H,4,13H2,1-3H3,(H,28,32)(H2,27,30,31)/t18-,26-/m0/s1
• InChIKey: AJWHDYZLFAUJLF-QYBDOPJKSA-N
• XLogP: 3.89
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166129177) is (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)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-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is CCOc1nc(S(C)(=O)=O)ccc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12.

What is the InChIKey of (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is AJWHDYZLFAUJLF-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-4-36-24-20(9-10-22(29-24)37(3,33)34)27-23-16-7-5-14(11-21(16)30-31-23)18-13-26(18)17-12-15(35-2)6-8-19(17)28-25(26)32/h5-12,18H,4,13H2,1-3H3,(H,28,32)(H2,27,30,31)/t18-,26-/m0/s1.

What are the key properties of (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

(2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 519.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-2'-[3-[(2-ethoxy-6-methylsulfonyl-3-pyridinyl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166129177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).