4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one

C21H20FN5O — CID 91555126

IUPAC4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cc(/N=C/C2C(=O)Nc3cccc(F)c32)ccc1NCCc1cnc[nH]1
InChIInChI=1S/C21H20FN5O/c1-13-9-14(5-6-18(13)24-8-7-15-10-23-12-26-15)25-11-16-20-17(22)3-2-4-19(20)27-21(16)28/h2-6,9-12,16,24H,7-8H2,1H3,(H,23,26)(H,27,28)/b25-11+
InChIKeyNATJDMGVWLCODS-OPEKNORGSA-N
MW377.42 g/mol
LogP3.95
Rot. Bonds6

About 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one

4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91555126) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID91555126
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cc(/N=C/C2C(=O)Nc3cccc(F)c32)ccc1NCCc1cnc[nH]1
InChIInChI=1S/C21H20FN5O/c1-13-9-14(5-6-18(13)24-8-7-15-10-23-12-26-15)25-11-16-20-17(22)3-2-4-19(20)27-21(16)28/h2-6,9-12,16,24H,7-8H2,1H3,(H,23,26)(H,27,28)/b25-11+
InChIKeyNATJDMGVWLCODS-OPEKNORGSA-N
XLogP3.95
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one with MolForge

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Related Compounds

4-methyl-3-[[3-methyl-4-(2-pyridin-2-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90837777
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
4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90750415
3-[[4-(4-butan-2-ylpiperazin-1-yl)-3-methylphenyl]iminomethyl]-4-fluoro-1,3-dihydroindol-2-one
CID 90871001
3-(1H-indazol-6-yliminomethyl)-4-methyl-1,3-dihydroindol-2-one
CID 91553444
1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 65231042
3-[(4-chloro-3-methylphenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90992179
5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridin-2-amine
CID 44548843
3-[[4-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 91213381
2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile
CID 107931307
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90718823

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91555126) is 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one is Cc1cc(/N=C/C2C(=O)Nc3cccc(F)c32)ccc1NCCc1cnc[nH]1.
What is the InChIKey of 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is NATJDMGVWLCODS-OPEKNORGSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-13-9-14(5-6-18(13)24-8-7-15-10-23-12-26-15)25-11-16-20-17(22)3-2-4-19(20)27-21(16)28/h2-6,9-12,16,24H,7-8H2,1H3,(H,23,26)(H,27,28)/b25-11+.
What are the key properties of 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one?
4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 377.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91555126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).