methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate

C20H15N3O3 — CID 135989009

IUPACmethyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=c2cc/c(=C\c3c(O)[nH]c4ccccc34)cc2N=N1
InChIInChI=1S/C20H15N3O3/c1-26-19(24)9-8-17-14-7-6-12(11-18(14)23-22-17)10-15-13-4-2-3-5-16(13)21-20(15)25/h2-11,21,25H,1H3/b9-8+,12-10+
InChIKeyHUBLOUPDWDOMPE-CDKJVOIVSA-N
MW345.36 g/mol
LogP2.64
Rot. Bonds3

About methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate

methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate (PubChem CID 135989009) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate
PubChem CID135989009
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Namemethyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=c2cc/c(=C\c3c(O)[nH]c4ccccc34)cc2N=N1
InChIInChI=1S/C20H15N3O3/c1-26-19(24)9-8-17-14-7-6-12(11-18(14)23-22-17)10-15-13-4-2-3-5-16(13)21-20(15)25/h2-11,21,25H,1H3/b9-8+,12-10+
InChIKeyHUBLOUPDWDOMPE-CDKJVOIVSA-N
XLogP2.64
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate (CID 135989009) is methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate is COC(=O)/C=C/C1=c2cc/c(=C\c3c(O)[nH]c4ccccc34)cc2N=N1.
What is the InChIKey of methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate?
The InChIKey is HUBLOUPDWDOMPE-CDKJVOIVSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-26-19(24)9-8-17-14-7-6-12(11-18(14)23-22-17)10-15-13-4-2-3-5-16(13)21-20(15)25/h2-11,21,25H,1H3/b9-8+,12-10+.
What are the key properties of methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate?
methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate has a molecular weight of 345.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]prop-2-enoate is sourced from PubChem (CID 135989009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).