4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid

C27H29NO5 — CID 68696283

About 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid

4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid (PubChem CID 68696283) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 68696283
• Molecular Formula: C27H29NO5
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.20
• IUPAC Name: 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid
• SMILES: C=CCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1
• InChI: InChI=1S/C27H29NO5/c1-2-3-4-17-33-23-14-11-20(12-15-23)10-13-21-7-5-8-24-27(21)22(18-26(31)32)19-28(24)16-6-9-25(29)30/h2,5,7-8,10-15,19H,1,3-4,6,9,16-18H2,(H,29,30)(H,31,32)/b13-10+
• InChIKey: MSDDOYHWZMVNCP-JLHYYAGUSA-N
• XLogP: 5.65
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid (CID 68696283) is 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid is C=CCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CCCC(=O)O)cc1.

What is the InChIKey of 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid?

The InChIKey is MSDDOYHWZMVNCP-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H29NO5/c1-2-3-4-17-33-23-14-11-20(12-15-23)10-13-21-7-5-8-24-27(21)22(18-26(31)32)19-28(24)16-6-9-25(29)30/h2,5,7-8,10-15,19H,1,3-4,6,9,16-18H2,(H,29,30)(H,31,32)/b13-10+.

What are the key properties of 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid?

4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid has a molecular weight of 447.53 g/mol, XLogP of 5.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 68696283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).