3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid

C20H19N3O4 — CID 68932780

IUPAC3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(/C=C/c3ccc(CNC(C)=O)cc3)c12
InChIInChI=1S/C20H19N3O4/c1-12(24)21-11-14-5-3-13(4-6-14)7-9-16-18-17(23-22-16)10-8-15(20(25)26)19(18)27-2/h3-10H,11H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b9-7+
InChIKeyJCVDIKXFGADNDZ-VQHVLOKHSA-N
MW365.39 g/mol
LogP3.08
Rot. Bonds6

About 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid

3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (PubChem CID 68932780) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
PubChem CID68932780
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(/C=C/c3ccc(CNC(C)=O)cc3)c12
InChIInChI=1S/C20H19N3O4/c1-12(24)21-11-14-5-3-13(4-6-14)7-9-16-18-17(23-22-16)10-8-15(20(25)26)19(18)27-2/h3-10H,11H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b9-7+
InChIKeyJCVDIKXFGADNDZ-VQHVLOKHSA-N
XLogP3.08
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The IUPAC name of 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (CID 68932780) is 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is COc1c(C(=O)O)ccc2[nH]nc(/C=C/c3ccc(CNC(C)=O)cc3)c12.
What is the InChIKey of 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The InChIKey is JCVDIKXFGADNDZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12(24)21-11-14-5-3-13(4-6-14)7-9-16-18-17(23-22-16)10-8-15(20(25)26)19(18)27-2/h3-10H,11H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b9-7+.
What are the key properties of 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-(acetamidomethyl)phenyl]ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 68932780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).