[3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

C30H27NO6 — CID 118340020

About [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

[3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (PubChem CID 118340020) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
• PubChem CID: 118340020
• Molecular Formula: C30H27NO6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.18
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
• SMILES: COc1ccc(-c2c(OC(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)cc1OC
• InChI: InChI=1S/C30H27NO6/c1-34-26-16-15-21(19-27(26)35-2)28-23-12-5-6-13-24(23)31(29(28)37-30(32)33)17-8-18-36-25-14-7-10-20-9-3-4-11-22(20)25/h3-7,9-16,19H,8,17-18H2,1-2H3,(H,32,33)
• InChIKey: SCRFHRBIYDAIIN-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 79.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (CID 118340020) is [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is COc1ccc(-c2c(OC(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)cc1OC.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?

The InChIKey is SCRFHRBIYDAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6/c1-34-26-16-15-21(19-27(26)35-2)28-23-12-5-6-13-24(23)31(29(28)37-30(32)33)17-8-18-36-25-14-7-10-20-9-3-4-11-22(20)25/h3-7,9-16,19H,8,17-18H2,1-2H3,(H,32,33).

What are the key properties of [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?

[3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate has a molecular weight of 497.55 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 118340020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).