2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate

C19H27N3O5 — CID 44665836

IUPAC2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate
SMILESCC[NH+]1CCN(CC(=O)N2c3ccccc3CC2C)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C17H25N3O.C2H2O4/c1-3-18-8-10-19(11-9-18)13-17(21)20-14(2)12-15-6-4-5-7-16(15)20;3-1(4)2(5)6/h4-7,14H,3,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWKLLEOHEJSQEDO-UHFFFAOYSA-N
MW377.44 g/mol
LogP-1.99
Rot. Bonds3

About 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate

2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate (PubChem CID 44665836) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate
PubChem CID44665836
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate
SMILESCC[NH+]1CCN(CC(=O)N2c3ccccc3CC2C)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C17H25N3O.C2H2O4/c1-3-18-8-10-19(11-9-18)13-17(21)20-14(2)12-15-6-4-5-7-16(15)20;3-1(4)2(5)6/h4-7,14H,3,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWKLLEOHEJSQEDO-UHFFFAOYSA-N
XLogP-1.99
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
CID 3438367
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 5296275
2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8690886
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
2-(3-aminopyrrolidin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 62068343
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 51632378
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 41325271
2-(4-chlorophenyl)-1-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 112829151
N-(2-chlorophenyl)-2-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 9434251
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone
CID 101346832
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 7330983
2-[[3-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid
CID 128974987

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate (CID 44665836) is 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate is CC[NH+]1CCN(CC(=O)N2c3ccccc3CC2C)CC1.O=C([O-])C(=O)O.
What is the InChIKey of 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate?
The InChIKey is WKLLEOHEJSQEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.C2H2O4/c1-3-18-8-10-19(11-9-18)13-17(21)20-14(2)12-15-6-4-5-7-16(15)20;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 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate?
2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate has a molecular weight of 377.44 g/mol, XLogP of -1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-4-ium-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44665836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).