[7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

C28H27NO4 — CID 130273936

About [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

[7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130273936) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
• PubChem CID: 130273936
• Molecular Formula: C28H27NO4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.19
• IUPAC Name: [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1[nH]c2c(C3=CCCCC3)cccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C28H27NO4/c30-28(31)33-27-24(16-8-18-32-25-17-6-12-19-11-4-5-13-21(19)25)23-15-7-14-22(26(23)29-27)20-9-2-1-3-10-20/h4-7,9,11-15,17,29H,1-3,8,10,16,18H2,(H,30,31)
• InChIKey: DGSVIGUHPUMQAD-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 71.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The IUPAC name of [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130273936) is [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The canonical SMILES for [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is O=C(O)Oc1[nH]c2c(C3=CCCCC3)cccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The InChIKey is DGSVIGUHPUMQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c30-28(31)33-27-24(16-8-18-32-25-17-6-12-19-11-4-5-13-21(19)25)23-15-7-14-22(26(23)29-27)20-9-2-1-3-10-20/h4-7,9,11-15,17,29H,1-3,8,10,16,18H2,(H,30,31).

What are the key properties of [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

[7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 441.53 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130273936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).