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

C32H36N2O3 — CID 19024747

IUPAC4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
SMILESCCC(Nc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C32H36N2O3/c1-4-29(24-16-14-23(15-17-24)19-22(2)3)33-26-10-7-9-25(20-26)32(37)28-21-34(18-8-13-31(35)36)30-12-6-5-11-27(28)30/h5-7,9-12,14-17,20-22,29,33H,4,8,13,18-19H2,1-3H3,(H,35,36)
InChIKeyZNXCOSVTMPCKJZ-UHFFFAOYSA-N
MW496.65 g/mol
LogP7.50
Rot. Bonds12

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

4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19024747) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
PubChem CID19024747
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
SMILESCCC(Nc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C32H36N2O3/c1-4-29(24-16-14-23(15-17-24)19-22(2)3)33-26-10-7-9-25(20-26)32(37)28-21-34(18-8-13-31(35)36)30-12-6-5-11-27(28)30/h5-7,9-12,14-17,20-22,29,33H,4,8,13,18-19H2,1-3H3,(H,35,36)
InChIKeyZNXCOSVTMPCKJZ-UHFFFAOYSA-N
XLogP7.50
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 57040532
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024780
4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024746
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024827
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-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 67839955
ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
CID 19024837
ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate
CID 19024845
4-[5-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]-1-ethylpyrrol-3-yl]butanoic acid
CID 139750262
4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750306

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid (CID 19024747) is 4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid is CCC(Nc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1)c1ccc(CC(C)C)cc1.
What is the InChIKey of 4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is ZNXCOSVTMPCKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-4-29(24-16-14-23(15-17-24)19-22(2)3)33-26-10-7-9-25(20-26)32(37)28-21-34(18-8-13-31(35)36)30-12-6-5-11-27(28)30/h5-7,9-12,14-17,20-22,29,33H,4,8,13,18-19H2,1-3H3,(H,35,36).
What are the key properties of 4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid?
4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 496.65 g/mol, XLogP of 7.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19024747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).