3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one

C21H23F2N3O — CID 91343024

IUPAC3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
SMILESCCCCN(CC)c1ccc(/N=C/C2C(=O)Nc3ccc(F)cc32)cc1F
InChIInChI=1S/C21H23F2N3O/c1-3-5-10-26(4-2)20-9-7-15(12-18(20)23)24-13-17-16-11-14(22)6-8-19(16)25-21(17)27/h6-9,11-13,17H,3-5,10H2,1-2H3,(H,25,27)/b24-13+
InChIKeyFGLJEXHQSZYCKS-ZMOGYAJESA-N
MW371.43 g/mol
LogP5.03
Rot. Bonds7

About 3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one

3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one (PubChem CID 91343024) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
PubChem CID91343024
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
SMILESCCCCN(CC)c1ccc(/N=C/C2C(=O)Nc3ccc(F)cc32)cc1F
InChIInChI=1S/C21H23F2N3O/c1-3-5-10-26(4-2)20-9-7-15(12-18(20)23)24-13-17-16-11-14(22)6-8-19(16)25-21(17)27/h6-9,11-13,17H,3-5,10H2,1-2H3,(H,25,27)/b24-13+
InChIKeyFGLJEXHQSZYCKS-ZMOGYAJESA-N
XLogP5.03
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[butyl(ethyl)amino]-3-(trifluoromethyl)phenyl]iminomethyl]-4-methyl-1,3-dihydroindol-2-one
CID 91213381
3-[[4-[3-(diethylamino)pyrrolidin-1-yl]-3-methylphenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one
CID 91429971
6-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91166407
3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91402105
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
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90718823
5-chloro-3-[(4-ethoxyphenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90705422
3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91195491
5-fluoro-3-[[4-(oxolan-2-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91504086
6-fluoro-3-[[4-(1-methoxypropan-2-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91503293
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-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one (CID 91343024) is 3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one is CCCCN(CC)c1ccc(/N=C/C2C(=O)Nc3ccc(F)cc32)cc1F.
What is the InChIKey of 3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one?
The InChIKey is FGLJEXHQSZYCKS-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-3-5-10-26(4-2)20-9-7-15(12-18(20)23)24-13-17-16-11-14(22)6-8-19(16)25-21(17)27/h6-9,11-13,17H,3-5,10H2,1-2H3,(H,25,27)/b24-13+.
What are the key properties of 3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one?
3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one has a molecular weight of 371.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[butyl(ethyl)amino]-3-fluorophenyl]iminomethyl]-5-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 91343024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).