3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one

C26H27FN4O — CID 90727908

IUPAC3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCN(C)CCN(C)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C26H27FN4O/c1-30(2)15-16-31(3)21-12-10-20(11-13-21)28-25(18-7-5-4-6-8-18)24-22-14-9-19(27)17-23(22)29-26(24)32/h4-14,17,24H,15-16H2,1-3H3,(H,29,32)/b28-25+
InChIKeyZWVCXFKHBIKIBV-AZPGRJICSA-N
MW430.53 g/mol
LogP4.68
Rot. Bonds7

About 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one

3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 90727908) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID90727908
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCN(C)CCN(C)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C26H27FN4O/c1-30(2)15-16-31(3)21-12-10-20(11-13-21)28-25(18-7-5-4-6-8-18)24-22-14-9-19(27)17-23(22)29-26(24)32/h4-14,17,24H,15-16H2,1-3H3,(H,29,32)/b28-25+
InChIKeyZWVCXFKHBIKIBV-AZPGRJICSA-N
XLogP4.68
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one (CID 90727908) is 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one is CN(C)CCN(C)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is ZWVCXFKHBIKIBV-AZPGRJICSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-30(2)15-16-31(3)21-12-10-20(11-13-21)28-25(18-7-5-4-6-8-18)24-22-14-9-19(27)17-23(22)29-26(24)32/h4-14,17,24H,15-16H2,1-3H3,(H,29,32)/b28-25+.
What are the key properties of 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 430.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90727908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).