3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid

C34H31NO4 — CID 68521958

About 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid

3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid (PubChem CID 68521958) has the molecular formula C34H31NO4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid
• PubChem CID: 68521958
• Molecular Formula: C34H31NO4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCOCc2ccccc2)cc1
• InChI: InChI=1S/C34H31NO4/c36-34(37)20-13-27-12-19-33-32(23-27)29(14-11-26-7-3-1-4-8-26)24-35(33)30-15-17-31(18-16-30)39-22-21-38-25-28-9-5-2-6-10-28/h1-10,12-13,15-20,23-24H,11,14,21-22,25H2,(H,36,37)
• InChIKey: ZSIPIRNBGDXDDS-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid?

The IUPAC name of 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid (CID 68521958) is 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid?

The canonical SMILES for 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCOCc2ccccc2)cc1.

What is the InChIKey of 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid?

The InChIKey is ZSIPIRNBGDXDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO4/c36-34(37)20-13-27-12-19-33-32(23-27)29(14-11-26-7-3-1-4-8-26)24-35(33)30-15-17-31(18-16-30)39-22-21-38-25-28-9-5-2-6-10-28/h1-10,12-13,15-20,23-24H,11,14,21-22,25H2,(H,36,37).

What are the key properties of 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid?

3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid has a molecular weight of 517.63 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-phenylethyl)-1-[4-(2-phenylmethoxyethoxy)phenyl]indol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 68521958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).