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

C35H31N3O4 — CID 68937863

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

7-[5-methyl-2-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 68937863) has the molecular formula C35H31N3O4 and a molecular weight of 557.65 g/mol. Its IUPAC name is 7-[5-methyl-2-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-methyl-2-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 68937863
• Molecular Formula: C35H31N3O4
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.23
• IUPAC Name: 7-[5-methyl-2-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: Cc1cnc(OCCc2cccnc2)cc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
• InChI: InChI=1S/C35H31N3O4/c1-23-21-37-32(42-19-16-24-8-6-17-36-22-24)20-30(23)29-13-5-12-27-28(34(35(39)40)38-33(27)29)14-7-18-41-31-15-4-10-25-9-2-3-11-26(25)31/h2-6,8-13,15,17,20-22,38H,7,14,16,18-19H2,1H3,(H,39,40)
• InChIKey: JVYXTXNZVJPXNZ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-[5-methyl-2-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 68937863) is 7-[5-methyl-2-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

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

The canonical SMILES for 7-[5-methyl-2-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is Cc1cnc(OCCc2cccnc2)cc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12.

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

The InChIKey is JVYXTXNZVJPXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O4/c1-23-21-37-32(42-19-16-24-8-6-17-36-22-24)20-30(23)29-13-5-12-27-28(34(35(39)40)38-33(27)29)14-7-18-41-31-15-4-10-25-9-2-3-11-26(25)31/h2-6,8-13,15,17,20-22,38H,7,14,16,18-19H2,1H3,(H,39,40).

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

7-[5-methyl-2-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 557.65 g/mol, XLogP of 7.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-methyl-2-(2-pyridin-3-ylethoxy)-4-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68937863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).