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

C29H31FN4O3 — CID 90713271

IUPAC2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
SMILESCN(C)CCN(C)Cc1ccc(/N=C(\c2cccc(CC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C29H31FN4O3/c1-33(2)13-14-34(3)18-19-7-10-23(11-8-19)31-28(21-6-4-5-20(15-21)16-26(35)36)27-24-12-9-22(30)17-25(24)32-29(27)37/h4-12,15,17,27H,13-14,16,18H2,1-3H3,(H,32,37)(H,35,36)/b31-28+
InChIKeyGKUSHEVURZMWJB-CCFHIKDMSA-N
MW502.59 g/mol
LogP4.30
Rot. Bonds10

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

2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid (PubChem CID 90713271) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
PubChem CID90713271
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
SMILESCN(C)CCN(C)Cc1ccc(/N=C(\c2cccc(CC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
InChIInChI=1S/C29H31FN4O3/c1-33(2)13-14-34(3)18-19-7-10-23(11-8-19)31-28(21-6-4-5-20(15-21)16-26(35)36)27-24-12-9-22(30)17-25(24)32-29(27)37/h4-12,15,17,27H,13-14,16,18H2,1-3H3,(H,32,37)(H,35,36)/b31-28+
InChIKeyGKUSHEVURZMWJB-CCFHIKDMSA-N
XLogP4.30
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid (CID 90713271) is 2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid is CN(C)CCN(C)Cc1ccc(/N=C(\c2cccc(CC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1.
What is the InChIKey of 2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
The InChIKey is GKUSHEVURZMWJB-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-33(2)13-14-34(3)18-19-7-10-23(11-8-19)31-28(21-6-4-5-20(15-21)16-26(35)36)27-24-12-9-22(30)17-25(24)32-29(27)37/h4-12,15,17,27H,13-14,16,18H2,1-3H3,(H,32,37)(H,35,36)/b31-28+.
What are the key properties of 2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid has a molecular weight of 502.59 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[N-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid is sourced from PubChem (CID 90713271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).