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

C39H42N2O3 — CID 19024780

IUPAC4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid
SMILESCCC(c1ccc(CC(C)C)cc1)N(Cc1ccccc1)c1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1
InChIInChI=1S/C39H42N2O3/c1-4-36(31-21-19-29(20-22-31)24-28(2)3)41(26-30-12-6-5-7-13-30)33-15-10-14-32(25-33)39(44)35-27-40(23-11-18-38(42)43)37-17-9-8-16-34(35)37/h5-10,12-17,19-22,25,27-28,36H,4,11,18,23-24,26H2,1-3H3,(H,42,43)
InChIKeySOJGLXHCKAALHU-UHFFFAOYSA-N
MW586.78 g/mol
LogP9.09
Rot. Bonds14

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

4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19024780) has the molecular formula C39H42N2O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid
PubChem CID19024780
Molecular FormulaC39H42N2O3
Molecular Weight586.78 g/mol
Exact Mass586.32
IUPAC Name4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid
SMILESCCC(c1ccc(CC(C)C)cc1)N(Cc1ccccc1)c1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1
InChIInChI=1S/C39H42N2O3/c1-4-36(31-21-19-29(20-22-31)24-28(2)3)41(26-30-12-6-5-7-13-30)33-15-10-14-32(25-33)39(44)35-27-40(23-11-18-38(42)43)37-17-9-8-16-34(35)37/h5-10,12-17,19-22,25,27-28,36H,4,11,18,23-24,26H2,1-3H3,(H,42,43)
InChIKeySOJGLXHCKAALHU-UHFFFAOYSA-N
XLogP9.09
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid (CID 19024780) is 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid is CCC(c1ccc(CC(C)C)cc1)N(Cc1ccccc1)c1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1.
What is the InChIKey of 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is SOJGLXHCKAALHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O3/c1-4-36(31-21-19-29(20-22-31)24-28(2)3)41(26-30-12-6-5-7-13-30)33-15-10-14-32(25-33)39(44)35-27-40(23-11-18-38(42)43)37-17-9-8-16-34(35)37/h5-10,12-17,19-22,25,27-28,36H,4,11,18,23-24,26H2,1-3H3,(H,42,43).
What are the key properties of 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid?
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 586.78 g/mol, XLogP of 9.09, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19024780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).