6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

C24H23FN6O — CID 91469809

IUPAC6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cc(/N=C/C2C(=O)Nc3cc(F)ccc32)ccc1N1CCN(c2cnccn2)CC1
InChIInChI=1S/C24H23FN6O/c1-16-12-18(28-14-20-19-4-2-17(25)13-21(19)29-24(20)32)3-5-22(16)30-8-10-31(11-9-30)23-15-26-6-7-27-23/h2-7,12-15,20H,8-11H2,1H3,(H,29,32)/b28-14+
InChIKeyNMVAGZDGKWGMRK-CCVNUDIWSA-N
MW430.49 g/mol
LogP3.69
Rot. Bonds4

About 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91469809) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID91469809
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cc(/N=C/C2C(=O)Nc3cc(F)ccc32)ccc1N1CCN(c2cnccn2)CC1
InChIInChI=1S/C24H23FN6O/c1-16-12-18(28-14-20-19-4-2-17(25)13-21(19)29-24(20)32)3-5-22(16)30-8-10-31(11-9-30)23-15-26-6-7-27-23/h2-7,12-15,20H,8-11H2,1H3,(H,29,32)/b28-14+
InChIKeyNMVAGZDGKWGMRK-CCVNUDIWSA-N
XLogP3.69
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90748997
1-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylideneamino]-2-methylphenyl]piperidine-3-carboxamide
CID 91393535
4-fluoro-3-[[3-methyl-4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91600402
6-fluoro-3-[[3-fluoro-4-(2-pyridin-3-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91411132
6-fluoro-3-[[3-methyl-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91423097
3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
CID 90871001
4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91475690
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90718823
6-fluoro-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90873924
6-fluoro-3-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90960094
3-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91219716
3-[[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91430072

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91469809) is 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is Cc1cc(/N=C/C2C(=O)Nc3cc(F)ccc32)ccc1N1CCN(c2cnccn2)CC1.
What is the InChIKey of 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is NMVAGZDGKWGMRK-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H23FN6O/c1-16-12-18(28-14-20-19-4-2-17(25)13-21(19)29-24(20)32)3-5-22(16)30-8-10-31(11-9-30)23-15-26-6-7-27-23/h2-7,12-15,20H,8-11H2,1H3,(H,29,32)/b28-14+.
What are the key properties of 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 430.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91469809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).