6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid

C24H18N2O5 — CID 87904579

IUPAC6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid
SMILESO=CC=Cn1nc(C(=O)O)c2c1CC(c1ccccc1)(c1ccc3c(c1)OCO3)C=C2
InChIInChI=1S/C24H18N2O5/c27-12-4-11-26-19-14-24(16-5-2-1-3-6-16,10-9-18(19)22(25-26)23(28)29)17-7-8-20-21(13-17)31-15-30-20/h1-13H,14-15H2,(H,28,29)
InChIKeyTXKBOVGGVSNGGF-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.54
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid

6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid (PubChem CID 87904579) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid
PubChem CID87904579
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid
SMILESO=CC=Cn1nc(C(=O)O)c2c1CC(c1ccccc1)(c1ccc3c(c1)OCO3)C=C2
InChIInChI=1S/C24H18N2O5/c27-12-4-11-26-19-14-24(16-5-2-1-3-6-16,10-9-18(19)22(25-26)23(28)29)17-7-8-20-21(13-17)31-15-30-20/h1-13H,14-15H2,(H,28,29)
InChIKeyTXKBOVGGVSNGGF-UHFFFAOYSA-N
XLogP3.54
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
CID 71821437
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000121
[4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid
CID 90787505
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 113198898
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylcyclobutyl)piperazine-1-carboxamide
CID 113216949
6-(1,3-benzodioxol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6620959
1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65017280
2-(1,3-benzodioxol-5-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 5114817
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid (CID 87904579) is 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid is O=CC=Cn1nc(C(=O)O)c2c1CC(c1ccccc1)(c1ccc3c(c1)OCO3)C=C2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid?
The InChIKey is TXKBOVGGVSNGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c27-12-4-11-26-19-14-24(16-5-2-1-3-6-16,10-9-18(19)22(25-26)23(28)29)17-7-8-20-21(13-17)31-15-30-20/h1-13H,14-15H2,(H,28,29).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid?
6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid is sourced from PubChem (CID 87904579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).