4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile

C26H18N4O — CID 67445795

IUPAC4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIInChI=1S/C26H18N4O/c27-15-17-7-5-16(6-8-17)9-12-22-19-11-10-18(13-24(19)30-29-22)21-14-26(21)20-3-1-2-4-23(20)28-25(26)31/h1-13,21H,14H2,(H,28,31)(H,29,30)/b12-9+/t21-,26-/m0/s1
InChIKeyZZZRFDJBEAXMTI-CRERWDRJSA-N
MW402.46 g/mol
LogP4.98
Rot. Bonds3

About 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile

4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile (PubChem CID 67445795) has the molecular formula C26H18N4O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile
PubChem CID67445795
Molecular FormulaC26H18N4O
Molecular Weight402.46 g/mol
Exact Mass402.15
IUPAC Name4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
InChIInChI=1S/C26H18N4O/c27-15-17-7-5-16(6-8-17)9-12-22-19-11-10-18(13-24(19)30-29-22)21-14-26(21)20-3-1-2-4-23(20)28-25(26)31/h1-13,21H,14H2,(H,28,31)(H,29,30)/b12-9+/t21-,26-/m0/s1
InChIKeyZZZRFDJBEAXMTI-CRERWDRJSA-N
XLogP4.98
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile (CID 67445795) is 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1.
What is the InChIKey of 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile?
The InChIKey is ZZZRFDJBEAXMTI-CRERWDRJSA-N. The full InChI is InChI=1S/C26H18N4O/c27-15-17-7-5-16(6-8-17)9-12-22-19-11-10-18(13-24(19)30-29-22)21-14-26(21)20-3-1-2-4-23(20)28-25(26)31/h1-13,21H,14H2,(H,28,31)(H,29,30)/b12-9+/t21-,26-/m0/s1.
What are the key properties of 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile?
4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile has a molecular weight of 402.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile is sourced from PubChem (CID 67445795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).