4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid

C25H17N3O3 — CID 135988944

IUPAC4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C2=c3cc/c(=C\c4c(O)[nH]c5ccccc45)cc3N=N2)cc1
InChIInChI=1S/C25H17N3O3/c29-24-20(18-3-1-2-4-21(18)26-24)13-16-7-11-19-22(27-28-23(19)14-16)12-8-15-5-9-17(10-6-15)25(30)31/h1-14,26,29H,(H,30,31)/b12-8+,16-13+
InChIKeyUGQCGDNHLYJQOQ-UEVLXMDPSA-N
MW407.43 g/mol
LogP4.32
Rot. Bonds4

About 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid

4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid (PubChem CID 135988944) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid
PubChem CID135988944
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Name4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C2=c3cc/c(=C\c4c(O)[nH]c5ccccc45)cc3N=N2)cc1
InChIInChI=1S/C25H17N3O3/c29-24-20(18-3-1-2-4-21(18)26-24)13-16-7-11-19-22(27-28-23(19)14-16)12-8-15-5-9-17(10-6-15)25(30)31/h1-14,26,29H,(H,30,31)/b12-8+,16-13+
InChIKeyUGQCGDNHLYJQOQ-UEVLXMDPSA-N
XLogP4.32
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid (CID 135988944) is 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/C2=c3cc/c(=C\c4c(O)[nH]c5ccccc45)cc3N=N2)cc1.
What is the InChIKey of 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid?
The InChIKey is UGQCGDNHLYJQOQ-UEVLXMDPSA-N. The full InChI is InChI=1S/C25H17N3O3/c29-24-20(18-3-1-2-4-21(18)26-24)13-16-7-11-19-22(27-28-23(19)14-16)12-8-15-5-9-17(10-6-15)25(30)31/h1-14,26,29H,(H,30,31)/b12-8+,16-13+.
What are the key properties of 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid?
4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid has a molecular weight of 407.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid is sourced from PubChem (CID 135988944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).