ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate

C22H22ClN3O4 — CID 11697608

IUPACethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC(=O)N/N=C/c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C22H22ClN3O4/c1-4-30-22(28)21-14(2)26(19-10-9-17(29-3)11-18(19)21)13-20(27)25-24-12-15-5-7-16(23)8-6-15/h5-12H,4,13H2,1-3H3,(H,25,27)/b24-12+
InChIKeyPVHLNLAQHGMOCK-WYMPLXKRSA-N
MW427.89 g/mol
LogP3.94
Rot. Bonds7

About ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate

ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate (PubChem CID 11697608) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate
PubChem CID11697608
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Nameethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC(=O)N/N=C/c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C22H22ClN3O4/c1-4-30-22(28)21-14(2)26(19-10-9-17(29-3)11-18(19)21)13-20(27)25-24-12-15-5-7-16(23)8-6-15/h5-12H,4,13H2,1-3H3,(H,25,27)/b24-12+
InChIKeyPVHLNLAQHGMOCK-WYMPLXKRSA-N
XLogP3.94
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.94
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'}

Analyze ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
2-[5,6-dichloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 172676394
ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate
CID 6979080
ethyl 5-methoxy-2-methyl-1-methylsulfonylindole-3-carboxylate
CID 23589053
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide
CID 6256527
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 21212503
benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
CID 154136063
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate
CID 135964553
ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate
CID 6878396

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate (CID 11697608) is ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(CC(=O)N/N=C/c2ccc(Cl)cc2)c2ccc(OC)cc12.
What is the InChIKey of ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate?
The InChIKey is PVHLNLAQHGMOCK-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-4-30-22(28)21-14(2)26(19-10-9-17(29-3)11-18(19)21)13-20(27)25-24-12-15-5-7-16(23)8-6-15/h5-12H,4,13H2,1-3H3,(H,25,27)/b24-12+.
What are the key properties of ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate?
ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate has a molecular weight of 427.89 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 11697608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).