3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid

C15H19N3O3 — CID 2809794

IUPAC3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid
SMILESCn1nc(NC(=O)CC(C)(C)CC(=O)O)c2ccccc21
InChIInChI=1S/C15H19N3O3/c1-15(2,9-13(20)21)8-12(19)16-14-10-6-4-5-7-11(10)18(3)17-14/h4-7H,8-9H2,1-3H3,(H,20,21)(H,16,17,19)
InChIKeyABWLQCGRTCGJOF-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.40
Rot. Bonds5

About 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid

3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid (PubChem CID 2809794) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid
PubChem CID2809794
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid
SMILESCn1nc(NC(=O)CC(C)(C)CC(=O)O)c2ccccc21
InChIInChI=1S/C15H19N3O3/c1-15(2,9-13(20)21)8-12(19)16-14-10-6-4-5-7-11(10)18(3)17-14/h4-7H,8-9H2,1-3H3,(H,20,21)(H,16,17,19)
InChIKeyABWLQCGRTCGJOF-UHFFFAOYSA-N
XLogP2.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid (CID 2809794) is 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid is Cn1nc(NC(=O)CC(C)(C)CC(=O)O)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid?
The InChIKey is ABWLQCGRTCGJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,9-13(20)21)8-12(19)16-14-10-6-4-5-7-11(10)18(3)17-14/h4-7H,8-9H2,1-3H3,(H,20,21)(H,16,17,19).
What are the key properties of 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid?
3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(1-methylindazol-3-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 2809794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).