3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one

C25H22FN3O3 — CID 91151550

IUPAC3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCN(C)Cc1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C25H22FN3O3/c1-29(2)13-15-3-7-18(8-4-15)27-24(16-5-10-21-22(11-16)32-14-31-21)23-19-9-6-17(26)12-20(19)28-25(23)30/h3-12,23H,13-14H2,1-2H3,(H,28,30)/b27-24+
InChIKeyIWZUSTORYLBBRI-SOYKGTTHSA-N
MW431.47 g/mol
LogP4.47
Rot. Bonds5

About 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one

3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 91151550) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID91151550
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCN(C)Cc1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C25H22FN3O3/c1-29(2)13-15-3-7-18(8-4-15)27-24(16-5-10-21-22(11-16)32-14-31-21)23-19-9-6-17(26)12-20(19)28-25(23)30/h3-12,23H,13-14H2,1-2H3,(H,28,30)/b27-24+
InChIKeyIWZUSTORYLBBRI-SOYKGTTHSA-N
XLogP4.47
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]indol-6-one
CID 90792619
6-chloro-3-[C-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 90689200
3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91495589
N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 91538939
N-[2-chloro-4-[[2,3-dihydro-1,4-benzodioxin-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide
CID 91468699
N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
CID 90771927
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
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(3-methylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 90788576
methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91256729
N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide
CID 90725219
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90822103
ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91433807

Frequently Asked Questions

What is the IUPAC name of 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one (CID 91151550) is 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one is CN(C)Cc1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is IWZUSTORYLBBRI-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-29(2)13-15-3-7-18(8-4-15)27-24(16-5-10-21-22(11-16)32-14-31-21)23-19-9-6-17(26)12-20(19)28-25(23)30/h3-12,23H,13-14H2,1-2H3,(H,28,30)/b27-24+.
What are the key properties of 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 431.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 91151550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).