3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid

C27H26ClN3O4 — CID 44511730

IUPAC3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)COc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C27H26ClN3O4/c1-16(2)15-35-21-7-3-17(4-8-21)27(34)30-25-13-23(28)19(6-10-26(32)33)12-22(25)18-5-9-24-20(11-18)14-29-31-24/h3-5,7-9,11-14,16H,6,10,15H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyOQESILBAQZBLEC-UHFFFAOYSA-N
MW491.98 g/mol
LogP6.19
Rot. Bonds9

About 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid

3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid (PubChem CID 44511730) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid
PubChem CID44511730
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)COc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C27H26ClN3O4/c1-16(2)15-35-21-7-3-17(4-8-21)27(34)30-25-13-23(28)19(6-10-26(32)33)12-22(25)18-5-9-24-20(11-18)14-29-31-24/h3-5,7-9,11-14,16H,6,10,15H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyOQESILBAQZBLEC-UHFFFAOYSA-N
XLogP6.19
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid (CID 44511730) is 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid is CC(C)COc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is OQESILBAQZBLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-16(2)15-35-21-7-3-17(4-8-21)27(34)30-25-13-23(28)19(6-10-26(32)33)12-22(25)18-5-9-24-20(11-18)14-29-31-24/h3-5,7-9,11-14,16H,6,10,15H2,1-2H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid?
3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 491.98 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 44511730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).