3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid

C22H30N4O3 — CID 169192769

IUPAC3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
SMILESCC1(C)CCC(c2nc(N3CCc4cc(CNCCC(=O)O)ccc43)no2)CC1
InChIInChI=1S/C22H30N4O3/c1-22(2)9-5-16(6-10-22)20-24-21(25-29-20)26-12-8-17-13-15(3-4-18(17)26)14-23-11-7-19(27)28/h3-4,13,16,23H,5-12,14H2,1-2H3,(H,27,28)
InChIKeyRHQMKSLGVZBEFK-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.01
Rot. Bonds7

About 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid

3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid (PubChem CID 169192769) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
PubChem CID169192769
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
SMILESCC1(C)CCC(c2nc(N3CCc4cc(CNCCC(=O)O)ccc43)no2)CC1
InChIInChI=1S/C22H30N4O3/c1-22(2)9-5-16(6-10-22)20-24-21(25-29-20)26-12-8-17-13-15(3-4-18(17)26)14-23-11-7-19(27)28/h3-4,13,16,23H,5-12,14H2,1-2H3,(H,27,28)
InChIKeyRHQMKSLGVZBEFK-UHFFFAOYSA-N
XLogP4.01
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid (CID 169192769) is 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid is CC1(C)CCC(c2nc(N3CCc4cc(CNCCC(=O)O)ccc43)no2)CC1.
What is the InChIKey of 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?
The InChIKey is RHQMKSLGVZBEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(2)9-5-16(6-10-22)20-24-21(25-29-20)26-12-8-17-13-15(3-4-18(17)26)14-23-11-7-19(27)28/h3-4,13,16,23H,5-12,14H2,1-2H3,(H,27,28).
What are the key properties of 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?
3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid has a molecular weight of 398.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 169192769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).