3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid

C32H36N4O4 — CID 155528087

IUPAC3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(N4CCOCC4)cc3)ccc21
InChIInChI=1S/C32H36N4O4/c1-22(2)19-30(24-3-5-25(6-4-24)32(39)33-14-13-31(37)38)36-29-12-9-26(20-27(29)21-34-36)23-7-10-28(11-8-23)35-15-17-40-18-16-35/h3-12,20-22,30H,13-19H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyJYQWSYZKBCOEGC-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.38
Rot. Bonds10

About 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 155528087) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID155528087
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(N4CCOCC4)cc3)ccc21
InChIInChI=1S/C32H36N4O4/c1-22(2)19-30(24-3-5-25(6-4-24)32(39)33-14-13-31(37)38)36-29-12-9-26(20-27(29)21-34-36)23-7-10-28(11-8-23)35-15-17-40-18-16-35/h3-12,20-22,30H,13-19H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyJYQWSYZKBCOEGC-UHFFFAOYSA-N
XLogP5.38
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 155528087) is 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(N4CCOCC4)cc3)ccc21.
What is the InChIKey of 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is JYQWSYZKBCOEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-22(2)19-30(24-3-5-25(6-4-24)32(39)33-14-13-31(37)38)36-29-12-9-26(20-27(29)21-34-36)23-7-10-28(11-8-23)35-15-17-40-18-16-35/h3-12,20-22,30H,13-19H2,1-2H3,(H,33,39)(H,37,38).
What are the key properties of 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 540.66 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-1-[5-(4-morpholin-4-ylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 155528087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).