5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol

C27H29N3O3 — CID 135585820

About 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol

5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (PubChem CID 135585820) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
• PubChem CID: 135585820
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
• SMILES: CCCNCc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(OC)c(OC)cc23)cc1
• InChI: InChI=1S/C27H29N3O3/c1-4-14-28-17-18-10-12-20(13-11-18)29-26(19-8-6-5-7-9-19)25-21-15-23(32-2)24(33-3)16-22(21)30-27(25)31/h5-13,15-16,28,30-31H,4,14,17H2,1-3H3/b29-26+
• InChIKey: ZFPKDBFCTMYVPM-PBBVDAKRSA-N
• XLogP: 5.56
• TPSA: 78.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?

The IUPAC name of 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (CID 135585820) is 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.

What is the SMILES notation for 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?

The canonical SMILES for 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is CCCNCc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(OC)c(OC)cc23)cc1.

What is the InChIKey of 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?

The InChIKey is ZFPKDBFCTMYVPM-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-4-14-28-17-18-10-12-20(13-11-18)29-26(19-8-6-5-7-9-19)25-21-15-23(32-2)24(33-3)16-22(21)30-27(25)31/h5-13,15-16,28,30-31H,4,14,17H2,1-3H3/b29-26+.

What are the key properties of 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol?

5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol has a molecular weight of 443.55 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 135585820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).