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

C40H43NO4 — CID 19024781

IUPAC4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C40H43NO4/c1-27(2)24-29-11-15-32(16-12-29)40(33-17-13-30(14-18-33)25-28(3)4)45-34-21-19-31(20-22-34)39(44)36-26-41(23-7-10-38(42)43)37-9-6-5-8-35(36)37/h5-6,8-9,11-22,26-28,40H,7,10,23-25H2,1-4H3,(H,42,43)
InChIKeyCWSQCOOOOMNJNI-UHFFFAOYSA-N
MW601.79 g/mol
LogP9.30
Rot. Bonds14

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

4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19024781) has the molecular formula C40H43NO4 and a molecular weight of 601.79 g/mol. Its IUPAC name is 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
PubChem CID19024781
Molecular FormulaC40H43NO4
Molecular Weight601.79 g/mol
Exact Mass601.32
IUPAC Name4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C40H43NO4/c1-27(2)24-29-11-15-32(16-12-29)40(33-17-13-30(14-18-33)25-28(3)4)45-34-21-19-31(20-22-34)39(44)36-26-41(23-7-10-38(42)43)37-9-6-5-8-35(36)37/h5-6,8-9,11-22,26-28,40H,7,10,23-25H2,1-4H3,(H,42,43)
InChIKeyCWSQCOOOOMNJNI-UHFFFAOYSA-N
XLogP9.30
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
CID 10940186
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
4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024746
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-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid (CID 19024781) is 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[bis[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)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is CWSQCOOOOMNJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43NO4/c1-27(2)24-29-11-15-32(16-12-29)40(33-17-13-30(14-18-33)25-28(3)4)45-34-21-19-31(20-22-34)39(44)36-26-41(23-7-10-38(42)43)37-9-6-5-8-35(36)37/h5-6,8-9,11-22,26-28,40H,7,10,23-25H2,1-4H3,(H,42,43).
What are the key properties of 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 601.79 g/mol, XLogP of 9.30, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19024781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).