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

C22H24FN3O3 — CID 90718823

IUPAC3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCc1cc(/N=C/C2C(=O)Nc3cc(F)ccc32)ccc1N(C)CCC1OCCO1
InChIInChI=1S/C22H24FN3O3/c1-14-11-16(4-6-20(14)26(2)8-7-21-28-9-10-29-21)24-13-18-17-5-3-15(23)12-19(17)25-22(18)27/h3-6,11-13,18,21H,7-10H2,1-2H3,(H,25,27)/b24-13+
InChIKeyOWQVGYLPTCLYFF-ZMOGYAJESA-N
MW397.45 g/mol
LogP3.77
Rot. Bonds6

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

3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 90718823) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID90718823
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCc1cc(/N=C/C2C(=O)Nc3cc(F)ccc32)ccc1N(C)CCC1OCCO1
InChIInChI=1S/C22H24FN3O3/c1-14-11-16(4-6-20(14)26(2)8-7-21-28-9-10-29-21)24-13-18-17-5-3-15(23)12-19(17)25-22(18)27/h3-6,11-13,18,21H,7-10H2,1-2H3,(H,25,27)/b24-13+
InChIKeyOWQVGYLPTCLYFF-ZMOGYAJESA-N
XLogP3.77
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.77
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]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91243972
6-fluoro-3-[[3-methyl-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91423097
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-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90748997
3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91195491
6-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91166407
6-fluoro-3-[[3-methyl-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91469809
6-fluoro-3-[[4-(1-methoxypropan-2-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91503293
3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
CID 91343024
3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
CID 91429971
4-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]-3-methylphenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90750415

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (CID 90718823) is 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is Cc1cc(/N=C/C2C(=O)Nc3cc(F)ccc32)ccc1N(C)CCC1OCCO1.
What is the InChIKey of 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is OWQVGYLPTCLYFF-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-14-11-16(4-6-20(14)26(2)8-7-21-28-9-10-29-21)24-13-18-17-5-3-15(23)12-19(17)25-22(18)27/h3-6,11-13,18,21H,7-10H2,1-2H3,(H,25,27)/b24-13+.
What are the key properties of 3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 397.45 g/mol, XLogP of 3.77, 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]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90718823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).