ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate

C25H26ClN3O3 — CID 24799321

IUPACethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccc(OC)cc1)/C(=N/Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C25H26ClN3O3/c1-3-32-25(30)23-15-18-5-4-6-22(28-27-20-11-9-19(26)10-12-20)24(18)29(23)16-17-7-13-21(31-2)14-8-17/h7-15,27H,3-6,16H2,1-2H3/b28-22+
InChIKeyOQEWCVYTNNBGSN-XAYXJRQQSA-N
MW451.95 g/mol
LogP5.53
Rot. Bonds7

About ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate

ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate (PubChem CID 24799321) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate
PubChem CID24799321
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Nameethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccc(OC)cc1)/C(=N/Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C25H26ClN3O3/c1-3-32-25(30)23-15-18-5-4-6-22(28-27-20-11-9-19(26)10-12-20)24(18)29(23)16-17-7-13-21(31-2)14-8-17/h7-15,27H,3-6,16H2,1-2H3/b28-22+
InChIKeyOQEWCVYTNNBGSN-XAYXJRQQSA-N
XLogP5.53
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-13-[(3,5-dimethoxyphenyl)methyl]-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 155811846
methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate
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ethyl 7-bromo-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate?
The IUPAC name of ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate (CID 24799321) is ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate.
What is the SMILES notation for ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate?
The canonical SMILES for ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate is CCOC(=O)c1cc2c(n1Cc1ccc(OC)cc1)/C(=N/Nc1ccc(Cl)cc1)CCC2.
What is the InChIKey of ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate?
The InChIKey is OQEWCVYTNNBGSN-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-3-32-25(30)23-15-18-5-4-6-22(28-27-20-11-9-19(26)10-12-20)24(18)29(23)16-17-7-13-21(31-2)14-8-17/h7-15,27H,3-6,16H2,1-2H3/b28-22+.
What are the key properties of ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate?
ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate has a molecular weight of 451.95 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7E)-7-[(4-chlorophenyl)hydrazinylidene]-1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-indole-2-carboxylate is sourced from PubChem (CID 24799321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).