[3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate

C32H31NO4 — CID 130275664

About [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate

[3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130275664) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate
• PubChem CID: 130275664
• Molecular Formula: C32H31NO4
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.23
• IUPAC Name: [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate
• SMILES: Cc1cc(C)c(C)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)c1C
• InChI: InChI=1S/C32H31NO4/c1-19-18-20(2)22(4)29(21(19)3)27-14-8-13-25-26(31(33-30(25)27)37-32(34)35)15-9-17-36-28-16-7-11-23-10-5-6-12-24(23)28/h5-8,10-14,16,18,33H,9,15,17H2,1-4H3,(H,34,35)
• InChIKey: QUEGKCGDXDINPR-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 71.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	8.29
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 [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate?

The IUPAC name of [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate (CID 130275664) is [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate?

The canonical SMILES for [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate is Cc1cc(C)c(C)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)c1C.

What is the InChIKey of [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate?

The InChIKey is QUEGKCGDXDINPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4/c1-19-18-20(2)22(4)29(21(19)3)27-14-8-13-25-26(31(33-30(25)27)37-32(34)35)15-9-17-36-28-16-7-11-23-10-5-6-12-24(23)28/h5-8,10-14,16,18,33H,9,15,17H2,1-4H3,(H,34,35).

What are the key properties of [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate?

[3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 493.60 g/mol, XLogP of 8.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130275664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).