(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one

C28H36F4N6O4 — CID 159459193

IUPAC(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3=O)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3O)CC1
InChIInChI=1S/C14H19F2N3O2.C14H17F2N3O2/c2*1-18-4-6-19(7-5-18)13(21)11-8-9-10(17-11)2-3-14(15,16)12(9)20/h8,12,17,20H,2-7H2,1H3;8,17H,2-7H2,1H3
InChIKeyLUJFBJLJGMEVEA-UHFFFAOYSA-N
MW596.63 g/mol
LogP2.18
Rot. Bonds2

About (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one

(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one (PubChem CID 159459193) has the molecular formula C28H36F4N6O4 and a molecular weight of 596.63 g/mol. Its IUPAC name is (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one
PubChem CID159459193
Molecular FormulaC28H36F4N6O4
Molecular Weight596.63 g/mol
Exact Mass596.27
IUPAC Name(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3=O)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3O)CC1
InChIInChI=1S/C14H19F2N3O2.C14H17F2N3O2/c2*1-18-4-6-19(7-5-18)13(21)11-8-9-10(17-11)2-3-14(15,16)12(9)20/h8,12,17,20H,2-7H2,1H3;8,17H,2-7H2,1H3
InChIKeyLUJFBJLJGMEVEA-UHFFFAOYSA-N
XLogP2.18
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.63
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one with MolForge

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Related Compounds

(5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 50913258
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 68081913
(5,5-Difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 70937786
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 70937812
(5,5-Difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 70937816
5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one;5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylic acid;1-methylpiperazine
CID 158574633
(5,5-Difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 161366223
2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one;[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate
CID 162062757
(4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 70937779
(5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one
CID 157345634
(7-Hydroxy-7-methyl-1,4,5,6-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one
CID 157777260
Methane;1-methylpiperazine;2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
CID 157854481

Frequently Asked Questions

What is the IUPAC name of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one?
The IUPAC name of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one (CID 159459193) is (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one.
What is the SMILES notation for (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one?
The canonical SMILES for (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one is CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3=O)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3O)CC1.
What is the InChIKey of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one?
The InChIKey is LUJFBJLJGMEVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2.C14H17F2N3O2/c2*1-18-4-6-19(7-5-18)13(21)11-8-9-10(17-11)2-3-14(15,16)12(9)20/h8,12,17,20H,2-7H2,1H3;8,17H,2-7H2,1H3.
What are the key properties of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one?
(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one has a molecular weight of 596.63 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 159459193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).