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

C32H32N4O2 — CID 56959838

IUPAC(2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESC[C@@H]1CN(Cc2cccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)c2)C[C@H](C)O1
InChIInChI=1S/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-7-5-6-22(14-23)10-13-28-25-12-11-24(15-30(25)35-34-28)27-16-32(27)26-8-3-4-9-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b13-10+/t20-,21+,27-,32-/m0/s1
InChIKeyAXZZLIJZGQLQEJ-WKNQAKRMSA-N
MW504.63 g/mol
LogP5.72
Rot. Bonds5

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

(2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 56959838) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID56959838
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESC[C@@H]1CN(Cc2cccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)c2)C[C@H](C)O1
InChIInChI=1S/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-7-5-6-22(14-23)10-13-28-25-12-11-24(15-30(25)35-34-28)27-16-32(27)26-8-3-4-9-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b13-10+/t20-,21+,27-,32-/m0/s1
InChIKeyAXZZLIJZGQLQEJ-WKNQAKRMSA-N
XLogP5.72
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 56959838) is (2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is C[C@@H]1CN(Cc2cccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)c2)C[C@H](C)O1.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is AXZZLIJZGQLQEJ-WKNQAKRMSA-N. The full InChI is InChI=1S/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-7-5-6-22(14-23)10-13-28-25-12-11-24(15-30(25)35-34-28)27-16-32(27)26-8-3-4-9-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b13-10+/t20-,21+,27-,32-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 504.63 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(E)-2-[3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 56959838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).