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

C28H22ClNO4 — CID 130274445

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

[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130274445) has the molecular formula C28H22ClNO4 and a molecular weight of 471.94 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
• PubChem CID: 130274445
• Molecular Formula: C28H22ClNO4
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.12
• IUPAC Name: [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1[nH]c2c(-c3ccccc3Cl)cccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C28H22ClNO4/c29-24-15-4-3-11-20(24)21-12-6-13-22-23(27(30-26(21)22)34-28(31)32)14-7-17-33-25-16-5-9-18-8-1-2-10-19(18)25/h1-6,8-13,15-16,30H,7,14,17H2,(H,31,32)
• InChIKey: YACUGCDKFOIXTP-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 71.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	7.71
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-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The IUPAC name of [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130274445) is [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

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

The canonical SMILES for [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is O=C(O)Oc1[nH]c2c(-c3ccccc3Cl)cccc2c1CCCOc1cccc2ccccc12.

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

The InChIKey is YACUGCDKFOIXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO4/c29-24-15-4-3-11-20(24)21-12-6-13-22-23(27(30-26(21)22)34-28(31)32)14-7-17-33-25-16-5-9-18-8-1-2-10-19(18)25/h1-6,8-13,15-16,30H,7,14,17H2,(H,31,32).

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

[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 471.94 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130274445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).