4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid

C32H31NO5 — CID 68693797

About 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid

4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 68693797) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 68693797
• Molecular Formula: C32H31NO5
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.22
• IUPAC Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCC4Cc5ccccc5C4)cc3)cccc21
• InChI: InChI=1S/C32H31NO5/c34-30(35)9-4-16-33-20-27(19-31(36)37)32-24(7-3-8-29(32)33)13-10-22-11-14-28(15-12-22)38-21-23-17-25-5-1-2-6-26(25)18-23/h1-3,5-8,10-15,20,23H,4,9,16-19,21H2,(H,34,35)(H,36,37)/b13-10+
• InChIKey: BYCVTWPTWFUTLP-JLHYYAGUSA-N
• XLogP: 6.10
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid (CID 68693797) is 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid is O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCC4Cc5ccccc5C4)cc3)cccc21.

What is the InChIKey of 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?

The InChIKey is BYCVTWPTWFUTLP-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H31NO5/c34-30(35)9-4-16-33-20-27(19-31(36)37)32-24(7-3-8-29(32)33)13-10-22-11-14-28(15-12-22)38-21-23-17-25-5-1-2-6-26(25)18-23/h1-3,5-8,10-15,20,23H,4,9,16-19,21H2,(H,34,35)(H,36,37)/b13-10+.

What are the key properties of 4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?

4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 509.60 g/mol, XLogP of 6.10, 11 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-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 68693797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).