3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol

C27H24N4O — CID 135988997

IUPAC3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol
SMILESCN(C)Cc1ccc(/C=C/C2=c3cc/c(=C\c4c(O)[nH]c5ccccc45)cc3N=N2)cc1
InChIInChI=1S/C27H24N4O/c1-31(2)17-19-9-7-18(8-10-19)12-14-25-22-13-11-20(16-26(22)30-29-25)15-23-21-5-3-4-6-24(21)28-27(23)32/h3-16,28,32H,17H2,1-2H3/b14-12+,20-15+
InChIKeyPAMHBJLJGVGWDG-HUYXPJJLSA-N
MW420.52 g/mol
LogP4.68
Rot. Bonds5

About 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol

3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol (PubChem CID 135988997) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol
PubChem CID135988997
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol
SMILESCN(C)Cc1ccc(/C=C/C2=c3cc/c(=C\c4c(O)[nH]c5ccccc45)cc3N=N2)cc1
InChIInChI=1S/C27H24N4O/c1-31(2)17-19-9-7-18(8-10-19)12-14-25-22-13-11-20(16-26(22)30-29-25)15-23-21-5-3-4-6-24(21)28-27(23)32/h3-16,28,32H,17H2,1-2H3/b14-12+,20-15+
InChIKeyPAMHBJLJGVGWDG-HUYXPJJLSA-N
XLogP4.68
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol?
The IUPAC name of 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol (CID 135988997) is 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol?
The canonical SMILES for 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol is CN(C)Cc1ccc(/C=C/C2=c3cc/c(=C\c4c(O)[nH]c5ccccc45)cc3N=N2)cc1.
What is the InChIKey of 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol?
The InChIKey is PAMHBJLJGVGWDG-HUYXPJJLSA-N. The full InChI is InChI=1S/C27H24N4O/c1-31(2)17-19-9-7-18(8-10-19)12-14-25-22-13-11-20(16-26(22)30-29-25)15-23-21-5-3-4-6-24(21)28-27(23)32/h3-16,28,32H,17H2,1-2H3/b14-12+,20-15+.
What are the key properties of 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol?
3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol has a molecular weight of 420.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol is sourced from PubChem (CID 135988997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).