3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride

C27H27ClFN3O3 — CID 135885079

About 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride

3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride (PubChem CID 135885079) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride
• PubChem CID: 135885079
• Molecular Formula: C27H27ClFN3O3
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.17
• IUPAC Name: 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride
• SMILES: CN(C)Cc1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)c2c(O)[nH]c3cc(F)ccc23)cc1.Cl
• InChI: InChI=1S/C27H26FN3O3.ClH/c1-31(2)16-18-5-11-21(12-6-18)29-26(19-8-3-17(4-9-19)7-14-24(32)33)25-22-13-10-20(28)15-23(22)30-27(25)34;/h3-6,8-13,15,30,34H,7,14,16H2,1-2H3,(H,32,33);1H/b29-26+
• InChIKey: BKIGTRHPMVLETE-XWNIEBHWSA-N
• XLogP: 5.68
• TPSA: 88.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride?

The IUPAC name of 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride (CID 135885079) is 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride is CN(C)Cc1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)c2c(O)[nH]c3cc(F)ccc23)cc1.Cl.

What is the InChIKey of 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride?

The InChIKey is BKIGTRHPMVLETE-XWNIEBHWSA-N. The full InChI is InChI=1S/C27H26FN3O3.ClH/c1-31(2)16-18-5-11-21(12-6-18)29-26(19-8-3-17(4-9-19)7-14-24(32)33)25-22-13-10-20(28)15-23(22)30-27(25)34;/h3-6,8-13,15,30,34H,7,14,16H2,1-2H3,(H,32,33);1H/b29-26+;.

What are the key properties of 3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride?

3-[4-[N-[4-[(dimethylamino)methyl]phenyl]-C-(6-fluoro-2-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride has a molecular weight of 495.98 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 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-hydroxy-1H-indol-3-yl)carbonimidoyl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 135885079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).