(2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C30H27FN4O2 — CID 58486191

About (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486191) has the molecular formula C30H27FN4O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 58486191
• Molecular Formula: C30H27FN4O2
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.21
• IUPAC Name: (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: O=C1Nc2ccc(F)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
• InChI: InChI=1S/C30H27FN4O2/c31-22-7-10-27-24(16-22)30(29(36)32-27)17-25(30)21-6-8-23-26(33-34-28(23)15-21)9-5-19-1-3-20(4-2-19)18-35-11-13-37-14-12-35/h1-10,15-16,25H,11-14,17-18H2,(H,32,36)(H,33,34)/b9-5+/t25-,30-/m0/s1
• InChIKey: DQTLTCIEAKFGBZ-DNGGJULVSA-N
• XLogP: 5.08
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486191) is (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

What is the SMILES notation for (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccc(F)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1.

What is the InChIKey of (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is DQTLTCIEAKFGBZ-DNGGJULVSA-N. The full InChI is InChI=1S/C30H27FN4O2/c31-22-7-10-27-24(16-22)30(29(36)32-27)17-25(30)21-6-8-23-26(33-34-28(23)15-21)9-5-19-1-3-20(4-2-19)18-35-11-13-37-14-12-35/h1-10,15-16,25H,11-14,17-18H2,(H,32,36)(H,33,34)/b9-5+/t25-,30-/m0/s1.

What are the key properties of (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

(2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 494.57 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-5-fluoro-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).