ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate

C20H27N3O4 — CID 10248770

IUPACethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(C)c(OC(=O)CN3CCN(C)CC3)cc12
InChIInChI=1S/C20H27N3O4/c1-5-26-20(25)19-14(3)21-16-10-13(2)17(11-15(16)19)27-18(24)12-23-8-6-22(4)7-9-23/h10-11,21H,5-9,12H2,1-4H3
InChIKeyOOZKMDGSWMKBMW-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.11
Rot. Bonds5

About ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate

ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate (PubChem CID 10248770) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate
PubChem CID10248770
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(C)c(OC(=O)CN3CCN(C)CC3)cc12
InChIInChI=1S/C20H27N3O4/c1-5-26-20(25)19-14(3)21-16-10-13(2)17(11-15(16)19)27-18(24)12-23-8-6-22(4)7-9-23/h10-11,21H,5-9,12H2,1-4H3
InChIKeyOOZKMDGSWMKBMW-UHFFFAOYSA-N
XLogP2.11
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate
CID 55472485
ethyl 6-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134108985
2-(4-methylpiperazin-1-yl)-1-(2,4,6-triethoxyphenyl)ethanone
CID 170862115
ethyl 5-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22197629
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 947076
ethyl 4-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8997211
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 166610984
ethyl 2,4-dimethyl-5-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 71902980

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate (CID 10248770) is ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate is CCOC(=O)c1c(C)[nH]c2cc(C)c(OC(=O)CN3CCN(C)CC3)cc12.
What is the InChIKey of ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate?
The InChIKey is OOZKMDGSWMKBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-26-20(25)19-14(3)21-16-10-13(2)17(11-15(16)19)27-18(24)12-23-8-6-22(4)7-9-23/h10-11,21H,5-9,12H2,1-4H3.
What are the key properties of ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate?
ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)acetyl]oxy-1H-indole-3-carboxylate is sourced from PubChem (CID 10248770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).