acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone

C34H50N6O6 — CID 157211225

IUPACacetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
SMILESCC(=O)OC(C)=O.CC(=O)n1c(C(=O)N2CCN(C)CC2)cc2c1CCCC2.CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1
InChIInChI=1S/C16H23N3O2.C14H21N3O.C4H6O3/c1-12(20)19-14-6-4-3-5-13(14)11-15(19)16(21)18-9-7-17(2)8-10-18;1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13;1-3(5)7-4(2)6/h11H,3-10H2,1-2H3;10,15H,2-9H2,1H3;1-2H3
InChIKeyARXHCFXUJNYIRM-UHFFFAOYSA-N
MW638.81 g/mol
LogP2.79
Rot. Bonds2

About acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone

acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone (PubChem CID 157211225) has the molecular formula C34H50N6O6 and a molecular weight of 638.81 g/mol. Its IUPAC name is acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Nameacetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
PubChem CID157211225
Molecular FormulaC34H50N6O6
Molecular Weight638.81 g/mol
Exact Mass638.38
IUPAC Nameacetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
SMILESCC(=O)OC(C)=O.CC(=O)n1c(C(=O)N2CCN(C)CC2)cc2c1CCCC2.CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1
InChIInChI=1S/C16H23N3O2.C14H21N3O.C4H6O3/c1-12(20)19-14-6-4-3-5-13(14)11-15(19)16(21)18-9-7-17(2)8-10-18;1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13;1-3(5)7-4(2)6/h11H,3-10H2,1-2H3;10,15H,2-9H2,1H3;1-2H3
InChIKeyARXHCFXUJNYIRM-UHFFFAOYSA-N
XLogP2.79
TPSA128.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.81
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-Methyl-1-piperazinyl)(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
CID 68081305
tert-butyl 2-[3-(1H-indole-2-carbonylamino)-2-oxo-3,4-dihydroquinolin-1-yl]acetate
CID 13924441
[4-(2-ethylphenyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 455442
(4-benzylpiperazin-1-yl)(1H-indol-2-yl)methanone
CID 5230237
(1H-Indol-2-yl)-(4-phenethyl-piperazin-1-yl)-methanone
CID 11013044
1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-2-(3-(4-phenyl-1-piperazinyl)propyl)-
CID 3072528
1H-Pyrido(3,4-b)indole-1,3(2H)-dione, 4,9-dihydro-2-(2-(4-phenyl-1-piperazinyl)ethyl)-
CID 3075502
1-Cyclohexyl-4-(1h-indole-2-carbonyl)-piperazine-2,6-dione
CID 76316785
ethyl 1-[4-(1H-indole-2-carbonylamino)phenyl]-2-oxopiperidine-4-carboxylate
CID 127045508
methyl 4-[4-[benzyl(1H-indole-2-carbonyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 137631460
5-benzyl-N-(1-benzylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 53160668
5-Benzyl-1-methyl-N-(3-piperidinopropyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-C]pyridine-2-carboxamide
CID 53160698

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone?
The IUPAC name of acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone (CID 157211225) is acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone.
What is the SMILES notation for acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone?
The canonical SMILES for acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone is CC(=O)OC(C)=O.CC(=O)n1c(C(=O)N2CCN(C)CC2)cc2c1CCCC2.CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1.
What is the InChIKey of acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone?
The InChIKey is ARXHCFXUJNYIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.C14H21N3O.C4H6O3/c1-12(20)19-14-6-4-3-5-13(14)11-15(19)16(21)18-9-7-17(2)8-10-18;1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13;1-3(5)7-4(2)6/h11H,3-10H2,1-2H3;10,15H,2-9H2,1H3;1-2H3.
What are the key properties of acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone?
acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone has a molecular weight of 638.81 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1-[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindol-1-yl]ethanone;(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone is sourced from PubChem (CID 157211225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).