3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one

C21H22FN3O3 — CID 91243972

IUPAC3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCN(CCC1OCCO1)c1ccc(/N=C/C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C21H22FN3O3/c1-25(9-8-20-27-10-11-28-20)16-5-3-15(4-6-16)23-13-18-17-7-2-14(22)12-19(17)24-21(18)26/h2-7,12-13,18,20H,8-11H2,1H3,(H,24,26)/b23-13+
InChIKeyNTALPNKVWGXXSN-YDZHTSKRSA-N
MW383.42 g/mol
LogP3.46
Rot. Bonds6

About 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one

3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 91243972) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID91243972
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCN(CCC1OCCO1)c1ccc(/N=C/C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C21H22FN3O3/c1-25(9-8-20-27-10-11-28-20)16-5-3-15(4-6-16)23-13-18-17-7-2-14(22)12-19(17)24-21(18)26/h2-7,12-13,18,20H,8-11H2,1H3,(H,24,26)/b23-13+
InChIKeyNTALPNKVWGXXSN-YDZHTSKRSA-N
XLogP3.46
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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-[2-methoxyethyl(propyl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91166407
3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91195491
3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91402105
6-fluoro-3-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90960094
6-fluoro-3-[[3-methyl-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91423097
6-fluoro-3-[[4-(1-methoxypropan-2-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91503293
6-fluoro-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90873924
6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90748997
5-fluoro-3-[[4-(oxan-4-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91275674
5-fluoro-3-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91149648
6-fluoro-3-[[4-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90949850

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (CID 91243972) is 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is CN(CCC1OCCO1)c1ccc(/N=C/C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is NTALPNKVWGXXSN-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-25(9-8-20-27-10-11-28-20)16-5-3-15(4-6-16)23-13-18-17-7-2-14(22)12-19(17)24-21(18)26/h2-7,12-13,18,20H,8-11H2,1H3,(H,24,26)/b23-13+.
What are the key properties of 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 383.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 91243972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).