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

C28H25ClN4O — CID 58486253

IUPAC(2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(Cl)cc45)ccc23)cc1
InChIInChI=1S/C28H25ClN4O/c1-33(2)16-18-5-3-17(4-6-18)7-11-24-21-10-8-19(13-26(21)32-31-24)23-15-28(23)22-14-20(29)9-12-25(22)30-27(28)34/h3-14,23H,15-16H2,1-2H3,(H,30,34)(H,31,32)/b11-7+/t23-,28-/m0/s1
InChIKeyREMYNLREMFVTGO-QADLAGKFSA-N
MW468.99 g/mol
LogP5.83
Rot. Bonds5

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

(2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486253) has the molecular formula C28H25ClN4O and a molecular weight of 468.99 g/mol. Its IUPAC name is (2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486253
Molecular FormulaC28H25ClN4O
Molecular Weight468.99 g/mol
Exact Mass468.17
IUPAC Name(2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(Cl)cc45)ccc23)cc1
InChIInChI=1S/C28H25ClN4O/c1-33(2)16-18-5-3-17(4-6-18)7-11-24-21-10-8-19(13-26(21)32-31-24)23-15-28(23)22-14-20(29)9-12-25(22)30-27(28)34/h3-14,23H,15-16H2,1-2H3,(H,30,34)(H,31,32)/b11-7+/t23-,28-/m0/s1
InChIKeyREMYNLREMFVTGO-QADLAGKFSA-N
XLogP5.83
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)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'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486253) is (2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(Cl)cc45)ccc23)cc1.
What is the InChIKey of (2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is REMYNLREMFVTGO-QADLAGKFSA-N. The full InChI is InChI=1S/C28H25ClN4O/c1-33(2)16-18-5-3-17(4-6-18)7-11-24-21-10-8-19(13-26(21)32-31-24)23-15-28(23)22-14-20(29)9-12-25(22)30-27(28)34/h3-14,23H,15-16H2,1-2H3,(H,30,34)(H,31,32)/b11-7+/t23-,28-/m0/s1.
What are the key properties of (2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 468.99 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-chloro-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).