2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid

C17H20N2O4 — CID 119235479

IUPAC2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(NC(=O)CCC3CCCO3)ccc21
InChIInChI=1S/C17H20N2O4/c20-16(6-4-14-2-1-9-23-14)18-13-3-5-15-12(10-13)7-8-19(15)11-17(21)22/h3,5,7-8,10,14H,1-2,4,6,9,11H2,(H,18,20)(H,21,22)
InChIKeyKRWFWLWOMWQOKL-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.62
Rot. Bonds6

About 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid

2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid (PubChem CID 119235479) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid
PubChem CID119235479
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(NC(=O)CCC3CCCO3)ccc21
InChIInChI=1S/C17H20N2O4/c20-16(6-4-14-2-1-9-23-14)18-13-3-5-15-12(10-13)7-8-19(15)11-17(21)22/h3,5,7-8,10,14H,1-2,4,6,9,11H2,(H,18,20)(H,21,22)
InChIKeyKRWFWLWOMWQOKL-UHFFFAOYSA-N
XLogP2.62
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[2-(oxan-2-yl)acetyl]amino]indol-1-yl]acetic acid
CID 120687451
2-[5-[(2-cyclopentyloxyacetyl)amino]indol-1-yl]acetic acid
CID 119235421
2-hydroxy-5-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 43353096
N-(4-bromophenyl)-3-(oxolan-2-yl)propanamide
CID 42956700
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
2-[5-(5-methoxypentanoylamino)indol-1-yl]acetic acid
CID 119235428
2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 115295879
2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid
CID 119235492
2-[5-[[2-(2-methylcyclohexyl)oxyacetyl]amino]indol-1-yl]acetic acid
CID 119235612
N-(1-ethyl-2-propan-2-ylbenzimidazol-5-yl)-3-(oxolan-2-yl)propanamide
CID 46970414
2-[5-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]indol-1-yl]acetic acid
CID 119235539
2-[[2-[4-[3-(oxolan-2-yl)propanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224410

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid (CID 119235479) is 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(NC(=O)CCC3CCCO3)ccc21.
What is the InChIKey of 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid?
The InChIKey is KRWFWLWOMWQOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-16(6-4-14-2-1-9-23-14)18-13-3-5-15-12(10-13)7-8-19(15)11-17(21)22/h3,5,7-8,10,14H,1-2,4,6,9,11H2,(H,18,20)(H,21,22).
What are the key properties of 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid?
2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid is sourced from PubChem (CID 119235479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).