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

C21H27N3O7 — CID 666627

IUPACethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CC(=O)n2c(C)c(C)c3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3O3.C2H2O4/c1-4-25-19(24)21-11-9-20(10-12-21)13-18(23)22-15(3)14(2)16-7-5-6-8-17(16)22;3-1(4)2(5)6/h5-8H,4,9-13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLRGUOBULPJJNAP-UHFFFAOYSA-N
MW433.46 g/mol
LogP1.83
Rot. Bonds3

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

ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid (PubChem CID 666627) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid
PubChem CID666627
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Nameethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CC(=O)n2c(C)c(C)c3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3O3.C2H2O4/c1-4-25-19(24)21-11-9-20(10-12-21)13-18(23)22-15(3)14(2)16-7-5-6-8-17(16)22;3-1(4)2(5)6/h5-8H,4,9-13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLRGUOBULPJJNAP-UHFFFAOYSA-N
XLogP1.83
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-Carbazol-9-yl-2-hydroxypropyl)piperazin-1-yl]ethanone
CID 2899994
9-(piperidin-1-ylacetyl)-9H-carbazole
CID 3510891
N-(2,3-Dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-isopropylamino-acetamide
CID 16682699
(2-Acetyl-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-yl)-acetic acid
CID 11521904
2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11551847
2-[2-(2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11624420
(2-Cyclopropanecarbonyl-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-yl)-acetic acid
CID 11680956
2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11681442
9H-Carbazole-9-acetamide, N,N-diethyl-
CID 11780929
2-[5-Fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid
CID 52919030
2-[3-(1-Benzyl-6-oxo-3-pyridinyl)-2-methylindol-1-yl]acetic acid
CID 57505266
2-[5-Fluoro-2-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)indol-1-yl]acetic acid
CID 57505278

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid (CID 666627) is ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid is CCOC(=O)N1CCN(CC(=O)n2c(C)c(C)c3ccccc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid?
The InChIKey is LRGUOBULPJJNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C2H2O4/c1-4-25-19(24)21-11-9-20(10-12-21)13-18(23)22-15(3)14(2)16-7-5-6-8-17(16)22;3-1(4)2(5)6/h5-8H,4,9-13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid?
ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid has a molecular weight of 433.46 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,3-dimethylindol-1-yl)-2-oxoethyl]piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 666627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).