ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate

C21H28N2O4 — CID 146071487

IUPACethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate
SMILESCCCC(=O)C(/C(C)=N/C)c1c(O)ccc2c1c(C(=O)OCC)c(C)n2C
InChIInChI=1S/C21H28N2O4/c1-7-9-15(24)17(12(3)22-5)20-16(25)11-10-14-19(20)18(13(4)23(14)6)21(26)27-8-2/h10-11,17,25H,7-9H2,1-6H3/b22-12+
InChIKeyVMVOOWNYIOIDNS-WSDLNYQXSA-N
MW372.47 g/mol
LogP3.91
Rot. Bonds7

About ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate

ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate (PubChem CID 146071487) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate
PubChem CID146071487
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate
SMILESCCCC(=O)C(/C(C)=N/C)c1c(O)ccc2c1c(C(=O)OCC)c(C)n2C
InChIInChI=1S/C21H28N2O4/c1-7-9-15(24)17(12(3)22-5)20-16(25)11-10-14-19(20)18(13(4)23(14)6)21(26)27-8-2/h10-11,17,25H,7-9H2,1-6H3/b22-12+
InChIKeyVMVOOWNYIOIDNS-WSDLNYQXSA-N
XLogP3.91
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-dimethylbenzo[e]indole-1-carboxylate
CID 170074129
2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid
CID 54052596
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 71033064
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
ethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxy-1,2-dimethylindole-3-carboxylate
CID 1251193
ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520786
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 150309043
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
ethyl 5-hydroxy-2,4-dimethyl-1-propan-2-ylbenzo[g]indole-3-carboxylate
CID 23792872

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate (CID 146071487) is ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate is CCCC(=O)C(/C(C)=N/C)c1c(O)ccc2c1c(C(=O)OCC)c(C)n2C.
What is the InChIKey of ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate?
The InChIKey is VMVOOWNYIOIDNS-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-7-9-15(24)17(12(3)22-5)20-16(25)11-10-14-19(20)18(13(4)23(14)6)21(26)27-8-2/h10-11,17,25H,7-9H2,1-6H3/b22-12+.
What are the key properties of ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate?
ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1,2-dimethyl-4-(2-methylimino-4-oxoheptan-3-yl)indole-3-carboxylate is sourced from PubChem (CID 146071487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).