3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C28H29FN2O3 — CID 67317080

About 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 67317080) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
• PubChem CID: 67317080
• Molecular Formula: C28H29FN2O3
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.22
• IUPAC Name: 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
• SMILES: NCCCCC=Cc1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccc(F)cc12
• InChI: InChI=1S/C28H29FN2O3/c29-21-14-15-25-24(19-21)23(12-3-1-2-6-16-30)27(28(32)33)31(25)17-8-18-34-26-13-7-10-20-9-4-5-11-22(20)26/h3-5,7,9-15,19H,1-2,6,8,16-18,30H2,(H,32,33)
• InChIKey: NPSKVIIWAZXFHO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 77.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

The IUPAC name of 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 67317080) is 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

What is the SMILES notation for 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

The canonical SMILES for 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is NCCCCC=Cc1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccc(F)cc12.

What is the InChIKey of 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

The InChIKey is NPSKVIIWAZXFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c29-21-14-15-25-24(19-21)23(12-3-1-2-6-16-30)27(28(32)33)31(25)17-8-18-34-26-13-7-10-20-9-4-5-11-22(20)26/h3-5,7,9-15,19H,1-2,6,8,16-18,30H2,(H,32,33).

What are the key properties of 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 460.55 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-aminohex-1-enyl)-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 67317080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).