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

C28H36F4N6O5 — CID 158574633

IUPAC5,5-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
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3=O)CC1.CN1CCNCC1.O=C(O)c1cc2c([nH]1)CCC(F)(F)C2=O
InChIInChI=1S/C14H17F2N3O2.C9H7F2NO3.C5H12N2/c1-18-4-6-19(7-5-18)13(21)11-8-9-10(17-11)2-3-14(15,16)12(9)20;10-9(11)2-1-5-4(7(9)13)3-6(12-5)8(14)15;1-7-4-2-6-3-5-7/h8,17H,2-7H2,1H3;3,12H,1-2H2,(H,14,15);6H,2-5H2,1H3
InChIKeyHSMWTOLTPFISJG-UHFFFAOYSA-N
MW612.63 g/mol
LogP2.16
Rot. Bonds2

About 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

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 (PubChem CID 158574633) has the molecular formula C28H36F4N6O5 and a molecular weight of 612.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5-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
PubChem CID158574633
Molecular FormulaC28H36F4N6O5
Molecular Weight612.63 g/mol
Exact Mass612.27
IUPAC Name5,5-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
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3=O)CC1.CN1CCNCC1.O=C(O)c1cc2c([nH]1)CCC(F)(F)C2=O
InChIInChI=1S/C14H17F2N3O2.C9H7F2NO3.C5H12N2/c1-18-4-6-19(7-5-18)13(21)11-8-9-10(17-11)2-3-14(15,16)12(9)20;10-9(11)2-1-5-4(7(9)13)3-6(12-5)8(14)15;1-7-4-2-6-3-5-7/h8,17H,2-7H2,1H3;3,12H,1-2H2,(H,14,15);6H,2-5H2,1H3
InChIKeyHSMWTOLTPFISJG-UHFFFAOYSA-N
XLogP2.16
TPSA141.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.63
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-Dimethyl-4-{2-oxo-2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-acetyl}-1H-pyrrole-2-carboxylic acid
CID 25133043
4-benzoyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 68791416
4-benzoyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 68791418
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118247207
5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 126493545
N-[[1-[1-(3-fluorophenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-fluorophenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane
CID 157487550
5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylic acid;ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate
CID 157806190
N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine;N-[[1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-ethyl-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid;methane
CID 158702723
[2-(4-methylpiperazine-1-carbonyl)-4,5-dihydro-1H-indol-7-yl] trifluoromethanesulfonate;2-(4-methylpiperazine-1-carbonyl)-1,4,5,6-tetrahydroindol-7-one
CID 158749075
(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
5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 159469382
5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 161711850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3=O)CC1.CN1CCNCC1.O=C(O)c1cc2c([nH]1)CCC(F)(F)C2=O.
What is the InChIKey of 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?
The InChIKey is HSMWTOLTPFISJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2.C9H7F2NO3.C5H12N2/c1-18-4-6-19(7-5-18)13(21)11-8-9-10(17-11)2-3-14(15,16)12(9)20;10-9(11)2-1-5-4(7(9)13)3-6(12-5)8(14)15;1-7-4-2-6-3-5-7/h8,17H,2-7H2,1H3;3,12H,1-2H2,(H,14,15);6H,2-5H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 612.63 g/mol, XLogP of 2.16, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158574633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).