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

C33H37NO4 — CID 10940186

IUPAC4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)cc1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C33H37NO4/c1-4-8-31(25-14-12-24(13-15-25)21-23(2)3)38-27-18-16-26(17-19-27)33(37)29-22-34(20-7-11-32(35)36)30-10-6-5-9-28(29)30/h5-6,9-10,12-19,22-23,31H,4,7-8,11,20-21H2,1-3H3,(H,35,36)
InChIKeyAIYRLGJIQHZEQX-UHFFFAOYSA-N
MW511.66 g/mol
LogP7.86
Rot. Bonds13

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

4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 10940186) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
PubChem CID10940186
Molecular FormulaC33H37NO4
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC Name4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)cc1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C33H37NO4/c1-4-8-31(25-14-12-24(13-15-25)21-23(2)3)38-27-18-16-26(17-19-27)33(37)29-22-34(20-7-11-32(35)36)30-10-6-5-9-28(29)30/h5-6,9-10,12-19,22-23,31H,4,7-8,11,20-21H2,1-3H3,(H,35,36)
InChIKeyAIYRLGJIQHZEQX-UHFFFAOYSA-N
XLogP7.86
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid with MolForge

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Related Compounds

4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024781
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid
CID 11005386
4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 67839955
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
CID 10897067
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate
CID 10864907
ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
CID 19024837
4-[1-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoic acid
CID 11113955
4-[3-[4-[5-[4-(2-methylpropyl)phenyl]pent-1-enoxy]benzoyl]indol-1-yl]butanoic acid
CID 67873715
4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024746
3-[3-[4-[3-chloro-1-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol-1-yl]butanoic acid
CID 139694900
ethyl 4-[3-[4-[1-(4-chlorophenyl)pentoxy]benzoyl]indol-1-yl]butanoate
CID 54278881
4-[3-(4-hexoxybenzoyl)indol-1-yl]butanoic acid
CID 54054546

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid (CID 10940186) is 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid is CCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)cc1)c1ccc(CC(C)C)cc1.
What is the InChIKey of 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is AIYRLGJIQHZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4/c1-4-8-31(25-14-12-24(13-15-25)21-23(2)3)38-27-18-16-26(17-19-27)33(37)29-22-34(20-7-11-32(35)36)30-10-6-5-9-28(29)30/h5-6,9-10,12-19,22-23,31H,4,7-8,11,20-21H2,1-3H3,(H,35,36).
What are the key properties of 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 511.66 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 10940186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).