4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid

C34H37NO4 — CID 67873713

IUPAC4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccccc1C=CCCCOc1ccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C34H37NO4/c1-25(2)23-28-13-6-5-12-26(28)11-4-3-9-22-39-29-19-17-27(18-20-29)34(38)31-24-35(21-10-16-33(36)37)32-15-8-7-14-30(31)32/h4-8,11-15,17-20,24-25H,3,9-10,16,21-23H2,1-2H3,(H,36,37)
InChIKeyDSHAVVDPTPUHMI-UHFFFAOYSA-N
MW523.67 g/mol
LogP7.81
Rot. Bonds14

About 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid

4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 67873713) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid
PubChem CID67873713
Molecular FormulaC34H37NO4
Molecular Weight523.67 g/mol
Exact Mass523.27
IUPAC Name4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccccc1C=CCCCOc1ccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C34H37NO4/c1-25(2)23-28-13-6-5-12-26(28)11-4-3-9-22-39-29-19-17-27(18-20-29)34(38)31-24-35(21-10-16-33(36)37)32-15-8-7-14-30(31)32/h4-8,11-15,17-20,24-25H,3,9-10,16,21-23H2,1-2H3,(H,36,37)
InChIKeyDSHAVVDPTPUHMI-UHFFFAOYSA-N
XLogP7.81
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid (CID 67873713) is 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid is CC(C)Cc1ccccc1C=CCCCOc1ccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)cc1.
What is the InChIKey of 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is DSHAVVDPTPUHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO4/c1-25(2)23-28-13-6-5-12-26(28)11-4-3-9-22-39-29-19-17-27(18-20-29)34(38)31-24-35(21-10-16-33(36)37)32-15-8-7-14-30(31)32/h4-8,11-15,17-20,24-25H,3,9-10,16,21-23H2,1-2H3,(H,36,37).
What are the key properties of 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 523.67 g/mol, XLogP of 7.81, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 67873713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).