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

C31H31NO6 — CID 67839955

IUPAC4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)C(=O)O)cc1
InChIInChI=1S/C31H31NO6/c1-20(2)18-21-9-11-23(12-10-21)30(31(36)37)38-24-15-13-22(14-16-24)29(35)26-19-32(17-5-8-28(33)34)27-7-4-3-6-25(26)27/h3-4,6-7,9-16,19-20,30H,5,8,17-18H2,1-2H3,(H,33,34)(H,36,37)
InChIKeyPKVHXPGSOSOUFM-UHFFFAOYSA-N
MW513.59 g/mol
LogP6.14
Rot. Bonds12

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

4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 67839955) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
PubChem CID67839955
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)C(=O)O)cc1
InChIInChI=1S/C31H31NO6/c1-20(2)18-21-9-11-23(12-10-21)30(31(36)37)38-24-15-13-22(14-16-24)29(35)26-19-32(17-5-8-28(33)34)27-7-4-3-6-25(26)27/h3-4,6-7,9-16,19-20,30H,5,8,17-18H2,1-2H3,(H,33,34)(H,36,37)
InChIKeyPKVHXPGSOSOUFM-UHFFFAOYSA-N
XLogP6.14
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]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-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
CID 10940186
4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024746
4-[3-[4-[5-[4-(2-methylpropyl)phenyl]pent-1-enoxy]benzoyl]indol-1-yl]butanoic acid
CID 67873715
ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
CID 19024837
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
4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
CID 19024747
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024827
4-[3-[4-[5-[2-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indol-1-yl]butanoic acid
CID 67873713
4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 57040532

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid (CID 67839955) is 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid is CC(C)Cc1ccc(C(Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)C(=O)O)cc1.
What is the InChIKey of 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is PKVHXPGSOSOUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO6/c1-20(2)18-21-9-11-23(12-10-21)30(31(36)37)38-24-15-13-22(14-16-24)29(35)26-19-32(17-5-8-28(33)34)27-7-4-3-6-25(26)27/h3-4,6-7,9-16,19-20,30H,5,8,17-18H2,1-2H3,(H,33,34)(H,36,37).
What are the key properties of 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 513.59 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 67839955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).