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

C27H26ClN3O3 — CID 135481790

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

3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid (PubChem CID 135481790) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 135481790
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: 3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
• SMILES: CN(C)Cc1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)c2c(O)[nH]c3cc(Cl)ccc23)cc1
• InChI: InChI=1S/C27H26ClN3O3/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)/b29-26+
• InChIKey: QWRCQZLQWPZABV-PBBVDAKRSA-N
• XLogP: 5.77
• TPSA: 88.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.77
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-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid (CID 135481790) is 3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid.

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

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

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

The InChIKey is QWRCQZLQWPZABV-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H26ClN3O3/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)/b29-26+.

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

3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 475.98 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[C-(6-chloro-2-hydroxy-1H-indol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 135481790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).