2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid

C29H31FN4O5S — CID 90698462

IUPAC2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
SMILESCN(C)CCCN(c1ccc(/N=C(\c2cccc(CC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1)S(C)(=O)=O
InChIInChI=1S/C29H31FN4O5S/c1-33(2)14-5-15-34(40(3,38)39)23-11-9-22(10-12-23)31-28(20-7-4-6-19(16-20)17-26(35)36)27-24-13-8-21(30)18-25(24)32-29(27)37/h4,6-13,16,18,27H,5,14-15,17H2,1-3H3,(H,32,37)(H,35,36)/b31-28+
InChIKeyFESSLBRSDJGPML-CCFHIKDMSA-N
MW566.66 g/mol
LogP4.03
Rot. Bonds11

About 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid

2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid (PubChem CID 90698462) has the molecular formula C29H31FN4O5S and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
PubChem CID90698462
Molecular FormulaC29H31FN4O5S
Molecular Weight566.66 g/mol
Exact Mass566.20
IUPAC Name2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
SMILESCN(C)CCCN(c1ccc(/N=C(\c2cccc(CC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1)S(C)(=O)=O
InChIInChI=1S/C29H31FN4O5S/c1-33(2)14-5-15-34(40(3,38)39)23-11-9-22(10-12-23)31-28(20-7-4-6-19(16-20)17-26(35)36)27-24-13-8-21(30)18-25(24)32-29(27)37/h4,6-13,16,18,27H,5,14-15,17H2,1-3H3,(H,32,37)(H,35,36)/b31-28+
InChIKeyFESSLBRSDJGPML-CCFHIKDMSA-N
XLogP4.03
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid (CID 90698462) is 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid is CN(C)CCCN(c1ccc(/N=C(\c2cccc(CC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
The InChIKey is FESSLBRSDJGPML-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H31FN4O5S/c1-33(2)14-5-15-34(40(3,38)39)23-11-9-22(10-12-23)31-28(20-7-4-6-19(16-20)17-26(35)36)27-24-13-8-21(30)18-25(24)32-29(27)37/h4,6-13,16,18,27H,5,14-15,17H2,1-3H3,(H,32,37)(H,35,36)/b31-28+.
What are the key properties of 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid has a molecular weight of 566.66 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[N-[4-[3-(dimethylamino)propyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid is sourced from PubChem (CID 90698462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).