ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate

C22H24N4O6 — CID 87843785

IUPACethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N\Nc1cccc([N+](=O)[O-])c1.CCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C11H13N3O4.C11H11NO2/c1-3-18-11(15)8(2)12-13-9-5-4-6-10(7-9)14(16)17;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h4-7,13H,3H2,1-2H3;3-7,12H,2H2,1H3/b12-8-;
InChIKeyDFPWDOYPPNGGSA-JCTPKUEWSA-N
MW440.46 g/mol
LogP4.29
Rot. Bonds7

About ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate

ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate (PubChem CID 87843785) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
PubChem CID87843785
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Nameethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N\Nc1cccc([N+](=O)[O-])c1.CCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C11H13N3O4.C11H11NO2/c1-3-18-11(15)8(2)12-13-9-5-4-6-10(7-9)14(16)17;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h4-7,13H,3H2,1-2H3;3-7,12H,2H2,1H3/b12-8-;
InChIKeyDFPWDOYPPNGGSA-JCTPKUEWSA-N
XLogP4.29
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate 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

ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl (2E)-2-(2-aminophenyl)sulfanyl-2-[(3-nitrophenyl)hydrazinylidene]acetate
CID 11013830
ethyl 2-[(3-nitroanilino)diazenyl]benzoate
CID 2828929
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate
CID 59139809
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466227
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
2-nitroethyl 1H-indole-2-carboxylate
CID 142793675
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466226
ethyl 2-(acridin-3-ylhydrazinylidene)propanoate
CID 23267688

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate (CID 87843785) is ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate is CCOC(=O)/C(C)=N\Nc1cccc([N+](=O)[O-])c1.CCOC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate?
The InChIKey is DFPWDOYPPNGGSA-JCTPKUEWSA-N. The full InChI is InChI=1S/C11H13N3O4.C11H11NO2/c1-3-18-11(15)8(2)12-13-9-5-4-6-10(7-9)14(16)17;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h4-7,13H,3H2,1-2H3;3-7,12H,2H2,1H3/b12-8-;.
What are the key properties of ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate?
ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate has a molecular weight of 440.46 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 87843785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).