3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol

C28H26N4O2 — CID 135985510

IUPAC3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol
SMILESCOc1ccc2[nH]c(O)c(/C=c3\ccc4c(c3)N=NC=4/C=C/c3ccc(CN(C)C)cc3)c2c1
InChIInChI=1S/C28H26N4O2/c1-32(2)17-19-6-4-18(5-7-19)9-12-26-22-11-8-20(15-27(22)31-30-26)14-24-23-16-21(34-3)10-13-25(23)29-28(24)33/h4-16,29,33H,17H2,1-3H3/b12-9+,20-14+
InChIKeyFCKFUGOCFCNZMX-ZNQUXATOSA-N
MW450.54 g/mol
LogP4.69
Rot. Bonds6

About 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol

3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol (PubChem CID 135985510) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol.

Molecular Properties

Compound Name3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol
PubChem CID135985510
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol
SMILESCOc1ccc2[nH]c(O)c(/C=c3\ccc4c(c3)N=NC=4/C=C/c3ccc(CN(C)C)cc3)c2c1
InChIInChI=1S/C28H26N4O2/c1-32(2)17-19-6-4-18(5-7-19)9-12-26-22-11-8-20(15-27(22)31-30-26)14-24-23-16-21(34-3)10-13-25(23)29-28(24)33/h4-16,29,33H,17H2,1-3H3/b12-9+,20-14+
InChIKeyFCKFUGOCFCNZMX-ZNQUXATOSA-N
XLogP4.69
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-5-methoxy-1H-indol-2-ol?
The IUPAC name of 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol (CID 135985510) is 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol.
What is the SMILES notation for 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol?
The canonical SMILES for 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol is COc1ccc2[nH]c(O)c(/C=c3\ccc4c(c3)N=NC=4/C=C/c3ccc(CN(C)C)cc3)c2c1.
What is the InChIKey of 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol?
The InChIKey is FCKFUGOCFCNZMX-ZNQUXATOSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-32(2)17-19-6-4-18(5-7-19)9-12-26-22-11-8-20(15-27(22)31-30-26)14-24-23-16-21(34-3)10-13-25(23)29-28(24)33/h4-16,29,33H,17H2,1-3H3/b12-9+,20-14+.
What are the key properties of 3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol?
3-[(E)-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]indazol-6-ylidene]methyl]-5-methoxy-1H-indol-2-ol has a molecular weight of 450.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-5-methoxy-1H-indol-2-ol is sourced from PubChem (CID 135985510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).