3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid

C26H27N3O4 — CID 22668289

IUPAC3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid
SMILESO=C(O)CCN(CCOc1ccc2[nH]c(-c3cc4ccccc4[nH]c3=O)cc2c1)C1CCC1
InChIInChI=1S/C26H27N3O4/c30-25(31)10-11-29(19-5-3-6-19)12-13-33-20-8-9-23-18(14-20)16-24(27-23)21-15-17-4-1-2-7-22(17)28-26(21)32/h1-2,4,7-9,14-16,19,27H,3,5-6,10-13H2,(H,28,32)(H,30,31)
InChIKeyYGDAXKBANJRDIT-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.38
Rot. Bonds9

About 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid

3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid (PubChem CID 22668289) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid
PubChem CID22668289
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid
SMILESO=C(O)CCN(CCOc1ccc2[nH]c(-c3cc4ccccc4[nH]c3=O)cc2c1)C1CCC1
InChIInChI=1S/C26H27N3O4/c30-25(31)10-11-29(19-5-3-6-19)12-13-33-20-8-9-23-18(14-20)16-24(27-23)21-15-17-4-1-2-7-22(17)28-26(21)32/h1-2,4,7-9,14-16,19,27H,3,5-6,10-13H2,(H,28,32)(H,30,31)
InChIKeyYGDAXKBANJRDIT-UHFFFAOYSA-N
XLogP4.38
TPSA98.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid with MolForge

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Related Compounds

methanesulfonic acid;3-[5-[2-[2-methoxyethyl(methyl)amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
CID 10299900
3-hydroxy-4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]butanoic acid
CID 11303467
3-[5-[2-[2-methoxyethyl(pyrimidin-5-ylmethyl)amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668323
2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]acetonitrile
CID 22668287
ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid
CID 142218477
3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668294
[3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87775739
3-[5-(hydroxymethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 174398264
3-[5-[[methyl(piperidin-4-yl)amino]methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 20696650
3-[5-(2-hydroxy-3-morpholin-4-ylpropoxy)-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668240
3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
CID 91530631
N-cyclohexyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-(2-phenylethyl)butanamide
CID 15572912

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid?
The IUPAC name of 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid (CID 22668289) is 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid is O=C(O)CCN(CCOc1ccc2[nH]c(-c3cc4ccccc4[nH]c3=O)cc2c1)C1CCC1.
What is the InChIKey of 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid?
The InChIKey is YGDAXKBANJRDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-25(31)10-11-29(19-5-3-6-19)12-13-33-20-8-9-23-18(14-20)16-24(27-23)21-15-17-4-1-2-7-22(17)28-26(21)32/h1-2,4,7-9,14-16,19,27H,3,5-6,10-13H2,(H,28,32)(H,30,31).
What are the key properties of 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid?
3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid is sourced from PubChem (CID 22668289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).