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

C29H26F2N4O2 — CID 67955967

IUPAC(2'S,3R)-5-(difluoromethoxy)-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(OC(F)F)cc45)ccc23)cc1
InChIInChI=1S/C29H26F2N4O2/c1-35(2)16-18-5-3-17(4-6-18)7-11-24-21-10-8-19(13-26(21)34-33-24)23-15-29(23)22-14-20(37-28(30)31)9-12-25(22)32-27(29)36/h3-14,23,28H,15-16H2,1-2H3,(H,32,36)(H,33,34)/b11-7+/t23-,29-/m0/s1
InChIKeyJILOKERUAWMFHD-ZYHKEOPXSA-N
MW500.55 g/mol
LogP5.77
Rot. Bonds7

About (2'S,3R)-5-(difluoromethoxy)-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-(difluoromethoxy)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 67955967) has the molecular formula C29H26F2N4O2 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2'S,3R)-5-(difluoromethoxy)-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-(difluoromethoxy)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID67955967
Molecular FormulaC29H26F2N4O2
Molecular Weight500.55 g/mol
Exact Mass500.20
IUPAC Name(2'S,3R)-5-(difluoromethoxy)-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(OC(F)F)cc45)ccc23)cc1
InChIInChI=1S/C29H26F2N4O2/c1-35(2)16-18-5-3-17(4-6-18)7-11-24-21-10-8-19(13-26(21)34-33-24)23-15-29(23)22-14-20(37-28(30)31)9-12-25(22)32-27(29)36/h3-14,23,28H,15-16H2,1-2H3,(H,32,36)(H,33,34)/b11-7+/t23-,29-/m0/s1
InChIKeyJILOKERUAWMFHD-ZYHKEOPXSA-N
XLogP5.77
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2'S,3R)-5-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 67955967) is (2'S,3R)-5-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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(OC(F)F)cc45)ccc23)cc1.
What is the InChIKey of (2'S,3R)-5-(difluoromethoxy)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is JILOKERUAWMFHD-ZYHKEOPXSA-N. The full InChI is InChI=1S/C29H26F2N4O2/c1-35(2)16-18-5-3-17(4-6-18)7-11-24-21-10-8-19(13-26(21)34-33-24)23-15-29(23)22-14-20(37-28(30)31)9-12-25(22)32-27(29)36/h3-14,23,28H,15-16H2,1-2H3,(H,32,36)(H,33,34)/b11-7+/t23-,29-/m0/s1.
What are the key properties of (2'S,3R)-5-(difluoromethoxy)-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-(difluoromethoxy)-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 500.55 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-(difluoromethoxy)-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 67955967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).