3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

C28H27Cl2N3O3 — CID 155558364

IUPAC3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C28H27Cl2N3O3/c1-17(2)11-26(18-3-5-19(6-4-18)28(36)31-10-9-27(34)35)33-25-8-7-20(12-22(25)16-32-33)21-13-23(29)15-24(30)14-21/h3-8,12-17,26H,9-11H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyBWEFDLLLWJITJK-UHFFFAOYSA-N
MW524.45 g/mol
LogP6.85
Rot. Bonds9

About 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 155558364) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID155558364
Molecular FormulaC28H27Cl2N3O3
Molecular Weight524.45 g/mol
Exact Mass523.14
IUPAC Name3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C28H27Cl2N3O3/c1-17(2)11-26(18-3-5-19(6-4-18)28(36)31-10-9-27(34)35)33-25-8-7-20(12-22(25)16-32-33)21-13-23(29)15-24(30)14-21/h3-8,12-17,26H,9-11H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyBWEFDLLLWJITJK-UHFFFAOYSA-N
XLogP6.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 155558364) is 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3cc(Cl)cc(Cl)c3)ccc21.
What is the InChIKey of 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is BWEFDLLLWJITJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O3/c1-17(2)11-26(18-3-5-19(6-4-18)28(36)31-10-9-27(34)35)33-25-8-7-20(12-22(25)16-32-33)21-13-23(29)15-24(30)14-21/h3-8,12-17,26H,9-11H2,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 524.45 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-(3,5-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 155558364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).