5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol

C28H31N3O3 — CID 135585797

About 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol

5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol (PubChem CID 135585797) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
• PubChem CID: 135585797
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
• SMILES: CCOc1cc2[nH]c(O)c(/C(=N/c3ccc(CCNC)cc3)c3ccccc3)c2cc1OCC
• InChI: InChI=1S/C28H31N3O3/c1-4-33-24-17-22-23(18-25(24)34-5-2)31-28(32)26(22)27(20-9-7-6-8-10-20)30-21-13-11-19(12-14-21)15-16-29-3/h6-14,17-18,29,31-32H,4-5,15-16H2,1-3H3/b30-27+
• InChIKey: MNUZBWKWGOUDMG-KDJFERLWSA-N
• XLogP: 5.60
• TPSA: 78.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?

The IUPAC name of 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol (CID 135585797) is 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol.

What is the SMILES notation for 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?

The canonical SMILES for 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol is CCOc1cc2[nH]c(O)c(/C(=N/c3ccc(CCNC)cc3)c3ccccc3)c2cc1OCC.

What is the InChIKey of 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?

The InChIKey is MNUZBWKWGOUDMG-KDJFERLWSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-33-24-17-22-23(18-25(24)34-5-2)31-28(32)26(22)27(20-9-7-6-8-10-20)30-21-13-11-19(12-14-21)15-16-29-3/h6-14,17-18,29,31-32H,4-5,15-16H2,1-3H3/b30-27+.

What are the key properties of 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?

5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol has a molecular weight of 457.57 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 135585797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).