ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate

C31H33N3O4 — CID 4916799

IUPACethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(-c2ccccc2)c2ccc(OC(C)=O)cc12
InChIInChI=1S/C31H33N3O4/c1-4-37-31(36)30-26-20-25(38-23(3)35)14-15-28(26)34(24-11-6-5-7-12-24)29(30)21-32-16-18-33(19-17-32)27-13-9-8-10-22(27)2/h5-15,20H,4,16-19,21H2,1-3H3
InChIKeyIJGHDZJSXYQZPB-UHFFFAOYSA-N
MW511.62 g/mol
LogP5.36
Rot. Bonds7

About ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate

ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate (PubChem CID 4916799) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
PubChem CID4916799
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Nameethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(-c2ccccc2)c2ccc(OC(C)=O)cc12
InChIInChI=1S/C31H33N3O4/c1-4-37-31(36)30-26-20-25(38-23(3)35)14-15-28(26)34(24-11-6-5-7-12-24)29(30)21-32-16-18-33(19-17-32)27-13-9-8-10-22(27)2/h5-15,20H,4,16-19,21H2,1-3H3
InChIKeyIJGHDZJSXYQZPB-UHFFFAOYSA-N
XLogP5.36
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
CID 4589750
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperazin-1-ylmethyl)indole-3-carboxylate
CID 5300753
ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate
CID 71627361
ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride
CID 90484979
bis(1,4-dioxane);ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
CID 90484687
1,4-dioxane;bis(ethyl 6-bromo-5-methoxy-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate)
CID 175666889
6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-phenyl-2-(pyrrolidin-1-ylmethyl)indol-5-olate
CID 44664213
(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
CID 44662074
ethyl 2-methyl-1-phenyl-5-[2-(trifluoromethyl)benzoyl]oxyindole-3-carboxylate
CID 5160581
ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate
CID 5085968
ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate
CID 66657710

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate (CID 4916799) is ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate is CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(-c2ccccc2)c2ccc(OC(C)=O)cc12.
What is the InChIKey of ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
The InChIKey is IJGHDZJSXYQZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-4-37-31(36)30-26-20-25(38-23(3)35)14-15-28(26)34(24-11-6-5-7-12-24)29(30)21-32-16-18-33(19-17-32)27-13-9-8-10-22(27)2/h5-15,20H,4,16-19,21H2,1-3H3.
What are the key properties of ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate?
ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate is sourced from PubChem (CID 4916799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).