7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C38H36N2O4 — CID 68941084

About 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 68941084) has the molecular formula C38H36N2O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 68941084
• Molecular Formula: C38H36N2O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.27
• IUPAC Name: 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: Cc1cnc(OCCCCc2ccccc2)cc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
• InChI: InChI=1S/C38H36N2O4/c1-26-25-39-35(44-22-8-7-14-27-12-3-2-4-13-27)24-33(26)32-19-10-18-30-31(37(38(41)42)40-36(30)32)20-11-23-43-34-21-9-16-28-15-5-6-17-29(28)34/h2-6,9-10,12-13,15-19,21,24-25,40H,7-8,11,14,20,22-23H2,1H3,(H,41,42)
• InChIKey: LQWMBLAHJJQQSM-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 84.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 68941084) is 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is Cc1cnc(OCCCCc2ccccc2)cc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12.

What is the InChIKey of 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is LQWMBLAHJJQQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O4/c1-26-25-39-35(44-22-8-7-14-27-12-3-2-4-13-27)24-33(26)32-19-10-18-30-31(37(38(41)42)40-36(30)32)20-11-23-43-34-21-9-16-28-15-5-6-17-29(28)34/h2-6,9-10,12-13,15-19,21,24-25,40H,7-8,11,14,20,22-23H2,1H3,(H,41,42).

What are the key properties of 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 584.72 g/mol, XLogP of 8.80, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-methyl-2-(4-phenylbutoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68941084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).