3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one

C23H29FN4O — CID 91195491

IUPAC3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCC(C)N(CCNc1ccc(/N=C/C2C(=O)Nc3cc(F)ccc32)cc1)C(C)C
InChIInChI=1S/C23H29FN4O/c1-15(2)28(16(3)4)12-11-25-18-6-8-19(9-7-18)26-14-21-20-10-5-17(24)13-22(20)27-23(21)29/h5-10,13-16,21,25H,11-12H2,1-4H3,(H,27,29)/b26-14+
InChIKeyDTAWCMRCKNIYPZ-VULFUBBASA-N
MW396.51 g/mol
LogP4.79
Rot. Bonds8

About 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one

3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 91195491) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID91195491
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCC(C)N(CCNc1ccc(/N=C/C2C(=O)Nc3cc(F)ccc32)cc1)C(C)C
InChIInChI=1S/C23H29FN4O/c1-15(2)28(16(3)4)12-11-25-18-6-8-19(9-7-18)26-14-21-20-10-5-17(24)13-22(20)27-23(21)29/h5-10,13-16,21,25H,11-12H2,1-4H3,(H,27,29)/b26-14+
InChIKeyDTAWCMRCKNIYPZ-VULFUBBASA-N
XLogP4.79
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[[4-(1-methoxypropan-2-ylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91503293
3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91402105
6-fluoro-3-[[4-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90949850
3-[[4-[3-(dimethylamino)propylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90910152
6-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91166407
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91243972
6-fluoro-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90873924
6-fluoro-3-[[3-methyl-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91423097
3-[[4-[1-(diethylamino)propan-2-ylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91325477
5-fluoro-3-[[4-(oxolan-2-ylmethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91504086
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-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90748997

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (CID 91195491) is 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is CC(C)N(CCNc1ccc(/N=C/C2C(=O)Nc3cc(F)ccc32)cc1)C(C)C.
What is the InChIKey of 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is DTAWCMRCKNIYPZ-VULFUBBASA-N. The full InChI is InChI=1S/C23H29FN4O/c1-15(2)28(16(3)4)12-11-25-18-6-8-19(9-7-18)26-14-21-20-10-5-17(24)13-22(20)27-23(21)29/h5-10,13-16,21,25H,11-12H2,1-4H3,(H,27,29)/b26-14+.
What are the key properties of 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 396.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 91195491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).