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

C31H30N4O3 — CID 56962121

About (2'S,3R)-5-methoxy-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-methoxy-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 56962121) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-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-methoxy-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 56962121
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
• InChI: InChI=1S/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/m0/s1
• InChIKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-N
• XLogP: 4.95
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-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-methoxy-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 56962121) is (2'S,3R)-5-methoxy-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-methoxy-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-methoxy-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2.

What is the InChIKey of (2'S,3R)-5-methoxy-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 RMGQWXVHWUUVLJ-DSUKGUNVSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/m0/s1.

What are the key properties of (2'S,3R)-5-methoxy-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-methoxy-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 506.61 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-5-methoxy-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 56962121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).