3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid

C30H25NO3 — CID 25022384

About 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid (PubChem CID 25022384) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid
• PubChem CID: 25022384
• Molecular Formula: C30H25NO3
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.18
• IUPAC Name: 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1[nH]c2c(/C=C/c3ccccc3)cccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C30H25NO3/c32-30(33)29-26(16-8-20-34-27-17-7-12-22-11-4-5-14-24(22)27)25-15-6-13-23(28(25)31-29)19-18-21-9-2-1-3-10-21/h1-7,9-15,17-19,31H,8,16,20H2,(H,32,33)/b19-18+
• InChIKey: LVNPQSLNWWQFNM-VHEBQXMUSA-N
• XLogP: 7.20
• TPSA: 62.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid (CID 25022384) is 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(/C=C/c3ccccc3)cccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid?

The InChIKey is LVNPQSLNWWQFNM-VHEBQXMUSA-N. The full InChI is InChI=1S/C30H25NO3/c32-30(33)29-26(16-8-20-34-27-17-7-12-22-11-4-5-14-24(22)27)25-15-6-13-23(28(25)31-29)19-18-21-9-2-1-3-10-21/h1-7,9-15,17-19,31H,8,16,20H2,(H,32,33)/b19-18+.

What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid?

3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25022384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).