3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one

C26H26FN3O3 — CID 90822103

IUPAC3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(F)ccc2C1/C(=N/c1ccc(CN(CCO)CCO)cc1)c1ccccc1
InChIInChI=1S/C26H26FN3O3/c27-20-8-11-22-23(16-20)29-26(33)24(22)25(19-4-2-1-3-5-19)28-21-9-6-18(7-10-21)17-30(12-14-31)13-15-32/h1-11,16,24,31-32H,12-15,17H2,(H,29,33)/b28-25+
InChIKeyVRXWZRHYNXKUGX-AZPGRJICSA-N
MW447.51 g/mol
LogP3.47
Rot. Bonds9

About 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one

3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 90822103) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID90822103
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(F)ccc2C1/C(=N/c1ccc(CN(CCO)CCO)cc1)c1ccccc1
InChIInChI=1S/C26H26FN3O3/c27-20-8-11-22-23(16-20)29-26(33)24(22)25(19-4-2-1-3-5-19)28-21-9-6-18(7-10-21)17-30(12-14-31)13-15-32/h1-11,16,24,31-32H,12-15,17H2,(H,29,33)/b28-25+
InChIKeyVRXWZRHYNXKUGX-AZPGRJICSA-N
XLogP3.47
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91495589
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91214185
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90691181
methyl 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-phenylcarbonimidoyl]phenyl]propanoate
CID 91469207
3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91151550
5,6-diethoxy-3-[N-[4-[[ethyl(propyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91584106
N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]pyridine-2-carboxamide
CID 90839772
methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91615607
6-chloro-3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90849989
methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91279111
methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90940071

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one (CID 90822103) is 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one is O=C1Nc2cc(F)ccc2C1/C(=N/c1ccc(CN(CCO)CCO)cc1)c1ccccc1.
What is the InChIKey of 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is VRXWZRHYNXKUGX-AZPGRJICSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-20-8-11-22-23(16-20)29-26(33)24(22)25(19-4-2-1-3-5-19)28-21-9-6-18(7-10-21)17-30(12-14-31)13-15-32/h1-11,16,24,31-32H,12-15,17H2,(H,29,33)/b28-25+.
What are the key properties of 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 447.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90822103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).