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

C27H27FN4O2 — CID 90692903

IUPAC3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide
SMILESCN(C)Cc1ccc(/N=C(\c2ccc(CCC(N)=O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C27H27FN4O2/c1-32(2)16-18-5-11-21(12-6-18)30-26(19-8-3-17(4-9-19)7-14-24(29)33)25-22-13-10-20(28)15-23(22)31-27(25)34/h3-6,8-13,15,25H,7,14,16H2,1-2H3,(H2,29,33)(H,31,34)/b30-26+
InChIKeyPQEQXUXQVPXPJV-URGPHPNLSA-N
MW458.54 g/mol
LogP4.16
Rot. Bonds8

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

3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide (PubChem CID 90692903) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide
PubChem CID90692903
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide
SMILESCN(C)Cc1ccc(/N=C(\c2ccc(CCC(N)=O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C27H27FN4O2/c1-32(2)16-18-5-11-21(12-6-18)30-26(19-8-3-17(4-9-19)7-14-24(29)33)25-22-13-10-20(28)15-23(22)31-27(25)34/h3-6,8-13,15,25H,7,14,16H2,1-2H3,(H2,29,33)(H,31,34)/b30-26+
InChIKeyPQEQXUXQVPXPJV-URGPHPNLSA-N
XLogP4.16
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.16
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 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide?
The IUPAC name of 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide (CID 90692903) is 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide.
What is the SMILES notation for 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide?
The canonical SMILES for 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide is CN(C)Cc1ccc(/N=C(\c2ccc(CCC(N)=O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide?
The InChIKey is PQEQXUXQVPXPJV-URGPHPNLSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-32(2)16-18-5-11-21(12-6-18)30-26(19-8-3-17(4-9-19)7-14-24(29)33)25-22-13-10-20(28)15-23(22)31-27(25)34/h3-6,8-13,15,25H,7,14,16H2,1-2H3,(H2,29,33)(H,31,34)/b30-26+.
What are the key properties of 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide?
3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide has a molecular weight of 458.54 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanamide is sourced from PubChem (CID 90692903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).