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

C30H33FN4O2 — CID 90717128

IUPACN-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCN(C)Cc1ccc(/N=C(\c2cccc(CNC(=O)C(C)(C)C)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C30H33FN4O2/c1-30(2,3)29(37)32-17-20-7-6-8-21(15-20)27(33-23-12-9-19(10-13-23)18-35(4)5)26-24-14-11-22(31)16-25(24)34-28(26)36/h6-16,26H,17-18H2,1-5H3,(H,32,37)(H,34,36)/b33-27+
InChIKeyIFLFFMOHTBUCRR-MUGXBBEHSA-N
MW500.62 g/mol
LogP5.41
Rot. Bonds7

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

N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 90717128) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID90717128
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC NameN-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCN(C)Cc1ccc(/N=C(\c2cccc(CNC(=O)C(C)(C)C)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C30H33FN4O2/c1-30(2,3)29(37)32-17-20-7-6-8-21(15-20)27(33-23-12-9-19(10-13-23)18-35(4)5)26-24-14-11-22(31)16-25(24)34-28(26)36/h6-16,26H,17-18H2,1-5H3,(H,32,37)(H,34,36)/b33-27+
InChIKeyIFLFFMOHTBUCRR-MUGXBBEHSA-N
XLogP5.41
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide (CID 90717128) is N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide is CN(C)Cc1ccc(/N=C(\c2cccc(CNC(=O)C(C)(C)C)c2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is IFLFFMOHTBUCRR-MUGXBBEHSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-30(2,3)29(37)32-17-20-7-6-8-21(15-20)27(33-23-12-9-19(10-13-23)18-35(4)5)26-24-14-11-22(31)16-25(24)34-28(26)36/h6-16,26H,17-18H2,1-5H3,(H,32,37)(H,34,36)/b33-27+.
What are the key properties of N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 500.62 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 90717128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).