ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid

C20H27N3O7 — CID 666921

IUPACethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CC(=O)N2c3ccccc3CC2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25N3O3.C2H2O4/c1-3-24-18(23)20-10-8-19(9-11-20)13-17(22)21-14(2)12-15-6-4-5-7-16(15)21;3-1(4)2(5)6/h4-7,14H,3,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNUZSXYUVFSUFDZ-UHFFFAOYSA-N
MW421.45 g/mol
LogP0.89
Rot. Bonds3

About ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid

ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid (PubChem CID 666921) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid
PubChem CID666921
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Nameethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CC(=O)N2c3ccccc3CC2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25N3O3.C2H2O4/c1-3-24-18(23)20-10-8-19(9-11-20)13-17(22)21-14(2)12-15-6-4-5-7-16(15)21;3-1(4)2(5)6/h4-7,14H,3,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNUZSXYUVFSUFDZ-UHFFFAOYSA-N
XLogP0.89
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid (CID 666921) is ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid is CCOC(=O)N1CCN(CC(=O)N2c3ccccc3CC2C)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid?
The InChIKey is NUZSXYUVFSUFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.C2H2O4/c1-3-24-18(23)20-10-8-19(9-11-20)13-17(22)21-14(2)12-15-6-4-5-7-16(15)21;3-1(4)2(5)6/h4-7,14H,3,8-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid?
ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid has a molecular weight of 421.45 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 666921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).