3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine

C23H18N4O4 — CID 22978134

IUPAC3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine
SMILESCN(c1cccc([N+](=O)[O-])c1)c1ccc2c(/C=C/c3ccc4c(c3)OCO4)n[nH]c2c1
InChIInChI=1S/C23H18N4O4/c1-26(16-3-2-4-18(12-16)27(28)29)17-7-8-19-20(24-25-21(19)13-17)9-5-15-6-10-22-23(11-15)31-14-30-22/h2-13H,14H2,1H3,(H,24,25)/b9-5+
InChIKeyDOESMITXBLSKBH-WEVVVXLNSA-N
MW414.42 g/mol
LogP5.14
Rot. Bonds5

About 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine (PubChem CID 22978134) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine.

Molecular Properties

Compound Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine
PubChem CID22978134
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine
SMILESCN(c1cccc([N+](=O)[O-])c1)c1ccc2c(/C=C/c3ccc4c(c3)OCO4)n[nH]c2c1
InChIInChI=1S/C23H18N4O4/c1-26(16-3-2-4-18(12-16)27(28)29)17-7-8-19-20(24-25-21(19)13-17)9-5-15-6-10-22-23(11-15)31-14-30-22/h2-13H,14H2,1H3,(H,24,25)/b9-5+
InChIKeyDOESMITXBLSKBH-WEVVVXLNSA-N
XLogP5.14
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine
CID 91282547
N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide
CID 69370278
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine
CID 142037667
3-(3-chloroprop-1-enyl)-6-nitro-1H-indazole
CID 169478390
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
methyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]prop-2-enoate
CID 40612940
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
N-methyl-N-(3-nitrophenyl)-2H-tetrazol-5-amine
CID 10822772
3-(6-nitro-1H-indazol-3-yl)prop-2-enamide
CID 169482793
4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 3597387
dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate
CID 70120503
1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole
CID 160654131

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine?
The IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine (CID 22978134) is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine.
What is the SMILES notation for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine?
The canonical SMILES for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine is CN(c1cccc([N+](=O)[O-])c1)c1ccc2c(/C=C/c3ccc4c(c3)OCO4)n[nH]c2c1.
What is the InChIKey of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine?
The InChIKey is DOESMITXBLSKBH-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-26(16-3-2-4-18(12-16)27(28)29)17-7-8-19-20(24-25-21(19)13-17)9-5-15-6-10-22-23(11-15)31-14-30-22/h2-13H,14H2,1H3,(H,24,25)/b9-5+.
What are the key properties of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine?
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine has a molecular weight of 414.42 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine is sourced from PubChem (CID 22978134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).