3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

C28H27Cl2N3O3 — CID 134304157

IUPAC3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C28H27Cl2N3O3/c1-17(2)13-26(18-3-5-19(6-4-18)28(36)31-12-11-27(34)35)33-25-10-7-20(14-21(25)16-32-33)23-9-8-22(29)15-24(23)30/h3-10,14-17,26H,11-13H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyBKLNNZRSYSHZJZ-UHFFFAOYSA-N
MW524.45 g/mol
LogP6.85
Rot. Bonds9

About 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304157) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304157
Molecular FormulaC28H27Cl2N3O3
Molecular Weight524.45 g/mol
Exact Mass523.14
IUPAC Name3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C28H27Cl2N3O3/c1-17(2)13-26(18-3-5-19(6-4-18)28(36)31-12-11-27(34)35)33-25-10-7-20(14-21(25)16-32-33)23-9-8-22(29)15-24(23)30/h3-10,14-17,26H,11-13H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyBKLNNZRSYSHZJZ-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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Related Compounds

3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304119
4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-3-methylbutyl]benzamide
CID 175244870
3-[[4-[3-methyl-1-[4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304086
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-2-yl]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 134304212
3-[[4-[3-methyl-1-[5-(4-methylphenyl)indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134318824
5-[4-[1-[5-(4-chloro-2-methylphenyl)indazol-1-yl]-4,4,4-trifluorobutyl]phenyl]-5-oxopentanoic acid
CID 158983908
3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230
3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11527207
5-[4-[1-[5-(4-chloro-2-methylphenyl)-4-methoxyindazol-1-yl]-3-methylbutyl]phenyl]-5-oxopentanoic acid
CID 152797705
3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304099
3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389684
3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146240025

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304157) is 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(Cl)cc3Cl)ccc21.
What is the InChIKey of 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is BKLNNZRSYSHZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O3/c1-17(2)13-26(18-3-5-19(6-4-18)28(36)31-12-11-27(34)35)33-25-10-7-20(14-21(25)16-32-33)23-9-8-22(29)15-24(23)30/h3-10,14-17,26H,11-13H2,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(2,4-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-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).