(5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one

C29H41N7O4 — CID 161305619

IUPAC(5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(=O)C3)CC1.CON=C1CCc2[nH]c(C(=O)N3CCN(C)CC3)cc2C1
InChIInChI=1S/C15H22N4O2.C14H19N3O2/c1-18-5-7-19(8-6-18)15(20)14-10-11-9-12(17-21-2)3-4-13(11)16-14;1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h10,16H,3-9H2,1-2H3;9,15H,2-8H2,1H3
InChIKeyVIEZYGWAJXETGZ-UHFFFAOYSA-N
MW551.69 g/mol
LogP1.35
Rot. Bonds3

About (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one

(5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one (PubChem CID 161305619) has the molecular formula C29H41N7O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one.

Molecular Properties

Compound Name(5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one
PubChem CID161305619
Molecular FormulaC29H41N7O4
Molecular Weight551.69 g/mol
Exact Mass551.32
IUPAC Name(5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(=O)C3)CC1.CON=C1CCc2[nH]c(C(=O)N3CCN(C)CC3)cc2C1
InChIInChI=1S/C15H22N4O2.C14H19N3O2/c1-18-5-7-19(8-6-18)15(20)14-10-11-9-12(17-21-2)3-4-13(11)16-14;1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h10,16H,3-9H2,1-2H3;9,15H,2-8H2,1H3
InChIKeyVIEZYGWAJXETGZ-UHFFFAOYSA-N
XLogP1.35
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one with MolForge

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Launch Full Analysis

Related Compounds

Bofutrelvir
CID 145343771
(1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4060730
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 146672918
Cmdc.202100576, 23c
CID 146362884
[4-[2-(ethylamino)phenyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 455391
(4-ethylpiperazin-1-yl)(1H-indol-2-yl)methanone
CID 11821243
N,2-dimethyl-7-oxo-N-[1-[(1S)-1-phenylethyl]piperidin-4-yl]-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 128963618
Cmdc.202100576, 23e
CID 146362775
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-indol-2-yl)ethane-1,2-dione
CID 6481396
1-(4-benzoylpiperazin-1-yl)-2-(1H-indol-2-yl)ethane-1,2-dione
CID 10269957
(4-Methyl-1-piperazinyl)(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
CID 68081305
1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propan-2-one
CID 71770679

Frequently Asked Questions

What is the IUPAC name of (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one?
The IUPAC name of (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one (CID 161305619) is (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one.
What is the SMILES notation for (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one?
The canonical SMILES for (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one is CN1CCN(C(=O)c2cc3c([nH]2)CCC(=O)C3)CC1.CON=C1CCc2[nH]c(C(=O)N3CCN(C)CC3)cc2C1.
What is the InChIKey of (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one?
The InChIKey is VIEZYGWAJXETGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.C14H19N3O2/c1-18-5-7-19(8-6-18)15(20)14-10-11-9-12(17-21-2)3-4-13(11)16-14;1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h10,16H,3-9H2,1-2H3;9,15H,2-8H2,1H3.
What are the key properties of (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one?
(5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one has a molecular weight of 551.69 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxyimino-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one is sourced from PubChem (CID 161305619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).