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

C28H29N3O4 — CID 44511729

IUPAC3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid
SMILESCc1cc(NC(=O)c2ccc(OCC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O
InChIInChI=1S/C28H29N3O4/c1-17(2)16-35-23-8-4-19(5-9-23)28(34)30-26-12-18(3)20(7-11-27(32)33)14-24(26)21-6-10-25-22(13-21)15-29-31-25/h4-6,8-10,12-15,17H,7,11,16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyMIRUHVVEWSKQKE-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.84
Rot. Bonds9

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

3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid (PubChem CID 44511729) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid
PubChem CID44511729
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid
SMILESCc1cc(NC(=O)c2ccc(OCC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O
InChIInChI=1S/C28H29N3O4/c1-17(2)16-35-23-8-4-19(5-9-23)28(34)30-26-12-18(3)20(7-11-27(32)33)14-24(26)21-6-10-25-22(13-21)15-29-31-25/h4-6,8-10,12-15,17H,7,11,16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyMIRUHVVEWSKQKE-UHFFFAOYSA-N
XLogP5.84
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid (CID 44511729) is 3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid is Cc1cc(NC(=O)c2ccc(OCC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O.
What is the InChIKey of 3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is MIRUHVVEWSKQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-17(2)16-35-23-8-4-19(5-9-23)28(34)30-26-12-18(3)20(7-11-27(32)33)14-24(26)21-6-10-25-22(13-21)15-29-31-25/h4-6,8-10,12-15,17H,7,11,16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid?
3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 44511729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).