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

C31H31N3O3 — CID 57040532

IUPAC4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(C#N)Nc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)cc1
InChIInChI=1S/C31H31N3O3/c1-21(2)17-22-12-14-23(15-13-22)28(19-32)33-25-8-5-7-24(18-25)31(37)27-20-34(16-6-11-30(35)36)29-10-4-3-9-26(27)29/h3-5,7-10,12-15,18,20-21,28,33H,6,11,16-17H2,1-2H3,(H,35,36)
InChIKeyKHKTUXOLBPZWJH-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.61
Rot. Bonds11

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

4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid (PubChem CID 57040532) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid
PubChem CID57040532
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(C#N)Nc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)cc1
InChIInChI=1S/C31H31N3O3/c1-21(2)17-22-12-14-23(15-13-22)28(19-32)33-25-8-5-7-24(18-25)31(37)27-20-34(16-6-11-30(35)36)29-10-4-3-9-26(27)29/h3-5,7-10,12-15,18,20-21,28,33H,6,11,16-17H2,1-2H3,(H,35,36)
InChIKeyKHKTUXOLBPZWJH-UHFFFAOYSA-N
XLogP6.61
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
CID 19024747
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-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024780
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-[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
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-[3-[4-[5-[4-(2-methylpropyl)phenyl]pent-1-enoxy]benzoyl]indol-1-yl]butanoic acid
CID 67873715
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-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid (CID 57040532) is 4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid is CC(C)Cc1ccc(C(C#N)Nc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)cc1.
What is the InChIKey of 4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is KHKTUXOLBPZWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-21(2)17-22-12-14-23(15-13-22)28(19-32)33-25-8-5-7-24(18-25)31(37)27-20-34(16-6-11-30(35)36)29-10-4-3-9-26(27)29/h3-5,7-10,12-15,18,20-21,28,33H,6,11,16-17H2,1-2H3,(H,35,36).
What are the key properties of 4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid?
4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 493.61 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 57040532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).