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

C30H30N4O — CID 58486282

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H30N4O/c1-4-19-9-14-27-24(15-19)30(29(35)31-27)17-25(30)22-11-12-23-26(32-33-28(23)16-22)13-10-20-5-7-21(8-6-20)18-34(2)3/h5-16,25H,4,17-18H2,1-3H3,(H,31,35)(H,32,33)/b13-10+/t25-,30-/m0/s1
InChIKeyFEICYOZUBXMTLA-GMWMDPDHSA-N
MW462.60 g/mol
LogP5.73
Rot. Bonds6

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

(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486282) has the molecular formula C30H30N4O and a molecular weight of 462.60 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethylspiro[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-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486282
Molecular FormulaC30H30N4O
Molecular Weight462.60 g/mol
Exact Mass462.24
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H30N4O/c1-4-19-9-14-27-24(15-19)30(29(35)31-27)17-25(30)22-11-12-23-26(32-33-28(23)16-22)13-10-20-5-7-21(8-6-20)18-34(2)3/h5-16,25H,4,17-18H2,1-3H3,(H,31,35)(H,32,33)/b13-10+/t25-,30-/m0/s1
InChIKeyFEICYOZUBXMTLA-GMWMDPDHSA-N
XLogP5.73
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.73
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-ethylspiro[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-ethylspiro[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-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486282) is (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethylspiro[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-ethylspiro[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-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one is CCc1ccc2c(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-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is FEICYOZUBXMTLA-GMWMDPDHSA-N. The full InChI is InChI=1S/C30H30N4O/c1-4-19-9-14-27-24(15-19)30(29(35)31-27)17-25(30)22-11-12-23-26(32-33-28(23)16-22)13-10-20-5-7-21(8-6-20)18-34(2)3/h5-16,25H,4,17-18H2,1-3H3,(H,31,35)(H,32,33)/b13-10+/t25-,30-/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-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 462.60 g/mol, XLogP of 5.73, 6 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-ethylspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).