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

C33H34N4O — CID 90944697

IUPAC2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC1CCCC(C)N1Cc1ccc(/C=C/c2n[nH]c3cc(C4CC45C(=O)Nc4ccccc45)ccc23)cc1
InChIInChI=1S/C33H34N4O/c1-21-6-5-7-22(2)37(21)20-24-12-10-23(11-13-24)14-17-29-26-16-15-25(18-31(26)36-35-29)28-19-33(28)27-8-3-4-9-30(27)34-32(33)38/h3-4,8-18,21-22,28H,5-7,19-20H2,1-2H3,(H,34,38)(H,35,36)/b17-14+
InChIKeyLEQAUERGPKTEPS-SAPNQHFASA-N
MW502.66 g/mol
LogP6.87
Rot. Bonds5

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

2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 90944697) has the molecular formula C33H34N4O and a molecular weight of 502.66 g/mol. Its IUPAC name is 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID90944697
Molecular FormulaC33H34N4O
Molecular Weight502.66 g/mol
Exact Mass502.27
IUPAC Name2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC1CCCC(C)N1Cc1ccc(/C=C/c2n[nH]c3cc(C4CC45C(=O)Nc4ccccc45)ccc23)cc1
InChIInChI=1S/C33H34N4O/c1-21-6-5-7-22(2)37(21)20-24-12-10-23(11-13-24)14-17-29-26-16-15-25(18-31(26)36-35-29)28-19-33(28)27-8-3-4-9-30(27)34-32(33)38/h3-4,8-18,21-22,28H,5-7,19-20H2,1-2H3,(H,34,38)(H,35,36)/b17-14+
InChIKeyLEQAUERGPKTEPS-SAPNQHFASA-N
XLogP6.87
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 90944697) is 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is CC1CCCC(C)N1Cc1ccc(/C=C/c2n[nH]c3cc(C4CC45C(=O)Nc4ccccc45)ccc23)cc1.
What is the InChIKey of 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is LEQAUERGPKTEPS-SAPNQHFASA-N. The full InChI is InChI=1S/C33H34N4O/c1-21-6-5-7-22(2)37(21)20-24-12-10-23(11-13-24)14-17-29-26-16-15-25(18-31(26)36-35-29)28-19-33(28)27-8-3-4-9-30(27)34-32(33)38/h3-4,8-18,21-22,28H,5-7,19-20H2,1-2H3,(H,34,38)(H,35,36)/b17-14+.
What are the key properties of 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 502.66 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-[(E)-2-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 90944697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).