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

C32H35NO3 — CID 67872206

IUPAC4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(C)Cc2cccc(C(=O)n3cc(CCCC(=O)O)c4ccccc43)c2)cc1
InChIInChI=1S/C32H35NO3/c1-22(2)18-24-14-16-26(17-15-24)23(3)19-25-8-6-9-27(20-25)32(36)33-21-28(10-7-13-31(34)35)29-11-4-5-12-30(29)33/h4-6,8-9,11-12,14-17,20-23H,7,10,13,18-19H2,1-3H3,(H,34,35)
InChIKeyQSLCFJVTRZFTDC-UHFFFAOYSA-N
MW481.64 g/mol
LogP7.28
Rot. Bonds10

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

4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid (PubChem CID 67872206) has the molecular formula C32H35NO3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid
PubChem CID67872206
Molecular FormulaC32H35NO3
Molecular Weight481.64 g/mol
Exact Mass481.26
IUPAC Name4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(C)Cc2cccc(C(=O)n3cc(CCCC(=O)O)c4ccccc43)c2)cc1
InChIInChI=1S/C32H35NO3/c1-22(2)18-24-14-16-26(17-15-24)23(3)19-25-8-6-9-27(20-25)32(36)33-21-28(10-7-13-31(34)35)29-11-4-5-12-30(29)33/h4-6,8-9,11-12,14-17,20-23H,7,10,13,18-19H2,1-3H3,(H,34,35)
InChIKeyQSLCFJVTRZFTDC-UHFFFAOYSA-N
XLogP7.28
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid
CID 10651485
4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid
CID 10504527
4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid
CID 67834050
4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
CID 19101760
2-[1-(3-aminobenzoyl)indol-3-yl]acetic acid
CID 19101741
3-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl chloride
CID 19024843
[3-(bromomethyl)indol-1-yl]-phenylmethanone
CID 14948482
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024780
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024827
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
CID 19024747
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-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid (CID 67872206) is 4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid is CC(C)Cc1ccc(C(C)Cc2cccc(C(=O)n3cc(CCCC(=O)O)c4ccccc43)c2)cc1.
What is the InChIKey of 4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid?
The InChIKey is QSLCFJVTRZFTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO3/c1-22(2)18-24-14-16-26(17-15-24)23(3)19-25-8-6-9-27(20-25)32(36)33-21-28(10-7-13-31(34)35)29-11-4-5-12-30(29)33/h4-6,8-9,11-12,14-17,20-23H,7,10,13,18-19H2,1-3H3,(H,34,35).
What are the key properties of 4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid?
4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid has a molecular weight of 481.64 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 67872206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).