2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C34H40N4O2Si — CID 66734193

IUPAC2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN(C)Cc1ccc(/C=C/c2nn(COCC[Si](C)(C)C)c3cc(C4CC45C(=O)Nc4ccccc45)ccc23)cc1
InChIInChI=1S/C34H40N4O2Si/c1-37(2)22-25-12-10-24(11-13-25)14-17-30-27-16-15-26(20-32(27)38(36-30)23-40-18-19-41(3,4)5)29-21-34(29)28-8-6-7-9-31(28)35-33(34)39/h6-17,20,29H,18-19,21-23H2,1-5H3,(H,35,39)/b17-14+
InChIKeyUASKQPSNEAPEGD-SAPNQHFASA-N
MW564.81 g/mol
LogP6.96
Rot. Bonds10

About 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 66734193) has the molecular formula C34H40N4O2Si and a molecular weight of 564.81 g/mol. Its IUPAC name is 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID66734193
Molecular FormulaC34H40N4O2Si
Molecular Weight564.81 g/mol
Exact Mass564.29
IUPAC Name2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN(C)Cc1ccc(/C=C/c2nn(COCC[Si](C)(C)C)c3cc(C4CC45C(=O)Nc4ccccc45)ccc23)cc1
InChIInChI=1S/C34H40N4O2Si/c1-37(2)22-25-12-10-24(11-13-25)14-17-30-27-16-15-26(20-32(27)38(36-30)23-40-18-19-41(3,4)5)29-21-34(29)28-8-6-7-9-31(28)35-33(34)39/h6-17,20,29H,18-19,21-23H2,1-5H3,(H,35,39)/b17-14+
InChIKeyUASKQPSNEAPEGD-SAPNQHFASA-N
XLogP6.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 66734193) is 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is CN(C)Cc1ccc(/C=C/c2nn(COCC[Si](C)(C)C)c3cc(C4CC45C(=O)Nc4ccccc45)ccc23)cc1.
What is the InChIKey of 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is UASKQPSNEAPEGD-SAPNQHFASA-N. The full InChI is InChI=1S/C34H40N4O2Si/c1-37(2)22-25-12-10-24(11-13-25)14-17-30-27-16-15-26(20-32(27)38(36-30)23-40-18-19-41(3,4)5)29-21-34(29)28-8-6-7-9-31(28)35-33(34)39/h6-17,20,29H,18-19,21-23H2,1-5H3,(H,35,39)/b17-14+.
What are the key properties of 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 564.81 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 66734193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).