(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one

C29H28N4O — CID 58486136

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C29H28N4O/c1-18-4-12-26-23(14-18)29(28(34)30-26)16-24(29)21-10-11-22-25(31-32-27(22)15-21)13-9-19-5-7-20(8-6-19)17-33(2)3/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b13-9+/t24-,29-/m0/s1
InChIKeyAMDOXMOVSMCRNC-ZYIWCSJPSA-N
MW448.57 g/mol
LogP5.48
Rot. Bonds5

About (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486136) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486136
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C29H28N4O/c1-18-4-12-26-23(14-18)29(28(34)30-26)16-24(29)21-10-11-22-25(31-32-27(22)15-21)13-9-19-5-7-20(8-6-19)17-33(2)3/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b13-9+/t24-,29-/m0/s1
InChIKeyAMDOXMOVSMCRNC-ZYIWCSJPSA-N
XLogP5.48
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486136) is (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one is Cc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is AMDOXMOVSMCRNC-ZYIWCSJPSA-N. The full InChI is InChI=1S/C29H28N4O/c1-18-4-12-26-23(14-18)29(28(34)30-26)16-24(29)21-10-11-22-25(31-32-27(22)15-21)13-9-19-5-7-20(8-6-19)17-33(2)3/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b13-9+/t24-,29-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 448.57 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).