(2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

C27H26N4O2S — CID 123861443

About (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 123861443) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 123861443
• Molecular Formula: C27H26N4O2S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.18
• IUPAC Name: (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4csc(CN(C)C)c4)n[nH]c3c1)C(=O)N2
• InChI: InChI=1S/C27H26N4O2S/c1-31(2)14-19-10-16(15-34-19)4-8-23-20-7-5-17(11-25(20)30-29-23)22-13-27(22)21-12-18(33-3)6-9-24(21)28-26(27)32/h4-12,15,22H,13-14H2,1-3H3,(H,28,32)(H,29,30)/t22-,27-/m0/s1
• InChIKey: NKHXMDUYJLKPQL-CUNXSJBXSA-N
• XLogP: 5.24
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 123861443) is (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-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-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4csc(CN(C)C)c4)n[nH]c3c1)C(=O)N2.

What is the InChIKey of (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is NKHXMDUYJLKPQL-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-31(2)14-19-10-16(15-34-19)4-8-23-20-7-5-17(11-25(20)30-29-23)22-13-27(22)21-12-18(33-3)6-9-24(21)28-26(27)32/h4-12,15,22H,13-14H2,1-3H3,(H,28,32)(H,29,30)/t22-,27-/m0/s1.

What are the key properties of (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

(2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 470.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 123861443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).