[7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

C28H23ClN2O4 — CID 130275525

About [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

[7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130275525) has the molecular formula C28H23ClN2O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
• PubChem CID: 130275525
• Molecular Formula: C28H23ClN2O4
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.13
• IUPAC Name: [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
• SMILES: Cc1ccnc(Cl)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12
• InChI: InChI=1S/C28H23ClN2O4/c1-17-14-15-30-26(29)24(17)22-11-5-10-20-21(27(31-25(20)22)35-28(32)33)12-6-16-34-23-13-4-8-18-7-2-3-9-19(18)23/h2-5,7-11,13-15,31H,6,12,16H2,1H3,(H,32,33)
• InChIKey: VMWPQPHSXTXOSA-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 84.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The IUPAC name of [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130275525) is [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The canonical SMILES for [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is Cc1ccnc(Cl)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12.

What is the InChIKey of [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

The InChIKey is VMWPQPHSXTXOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O4/c1-17-14-15-30-26(29)24(17)22-11-5-10-20-21(27(31-25(20)22)35-28(32)33)12-6-16-34-23-13-4-8-18-7-2-3-9-19(18)23/h2-5,7-11,13-15,31H,6,12,16H2,1H3,(H,32,33).

What are the key properties of [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?

[7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 486.96 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130275525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).