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

C23H25ClN4O4 — CID 169192830

IUPAC3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(N3CCc4cc(CNCCC(=O)O)ccc43)no2)cc1Cl
InChIInChI=1S/C23H25ClN4O4/c1-14(2)31-20-6-4-17(12-18(20)24)22-26-23(27-32-22)28-10-8-16-11-15(3-5-19(16)28)13-25-9-7-21(29)30/h3-6,11-12,14,25H,7-10,13H2,1-2H3,(H,29,30)
InChIKeyXSQMRESKTHTVEK-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.44
Rot. Bonds9

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

3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid (PubChem CID 169192830) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
PubChem CID169192830
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(N3CCc4cc(CNCCC(=O)O)ccc43)no2)cc1Cl
InChIInChI=1S/C23H25ClN4O4/c1-14(2)31-20-6-4-17(12-18(20)24)22-26-23(27-32-22)28-10-8-16-11-15(3-5-19(16)28)13-25-9-7-21(29)30/h3-6,11-12,14,25H,7-10,13H2,1-2H3,(H,29,30)
InChIKeyXSQMRESKTHTVEK-UHFFFAOYSA-N
XLogP4.44
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid
CID 169192817
5-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]-4,4-dimethylpentanoic acid
CID 170163065
3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
CID 53247301
3-[[1-[5-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
CID 169192769
3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
CID 143701887
3-[[2-[1-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutan-2-yl]amino]propanoic acid
CID 175471441
5-[3-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 169192900
5-[[3-chloro-1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindol-5-yl]methylamino]-4,4-dimethylpentanoic acid
CID 170163362
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756
1-[[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]ethanol
CID 175954924
tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 90887817
[[1-[5-(2,6-difluoro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino] propanoate
CID 175954891

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid (CID 169192830) is 3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid is CC(C)Oc1ccc(-c2nc(N3CCc4cc(CNCCC(=O)O)ccc43)no2)cc1Cl.
What is the InChIKey of 3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?
The InChIKey is XSQMRESKTHTVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-14(2)31-20-6-4-17(12-18(20)24)22-26-23(27-32-22)28-10-8-16-11-15(3-5-19(16)28)13-25-9-7-21(29)30/h3-6,11-12,14,25H,7-10,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?
3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid has a molecular weight of 456.93 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 169192830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).