(5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid

C14H14N2O3 — CID 163460349

IUPAC(5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid
SMILESC[C@@]1(Cc2c[nH]c3ccccc23)CC(C(=O)O)=NO1
InChIInChI=1S/C14H14N2O3/c1-14(7-12(13(17)18)16-19-14)6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8,15H,6-7H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyBOARVSMMGDCDDB-CQSZACIVSA-N
MW258.28 g/mol
LogP2.33
Rot. Bonds3

About (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid

(5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 163460349) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid
PubChem CID163460349
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid
SMILESC[C@@]1(Cc2c[nH]c3ccccc23)CC(C(=O)O)=NO1
InChIInChI=1S/C14H14N2O3/c1-14(7-12(13(17)18)16-19-14)6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8,15H,6-7H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyBOARVSMMGDCDDB-CQSZACIVSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 58537717
5-(1H-indol-3-ylmethyl)-3-methyl-4H-1,2-oxazole-5-carbaldehyde
CID 89090113
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-1H-indole
CID 57218334
CID 87710053
CID 87710053
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]acetic acid
CID 24707532
3-ethyl-1H-indole;1H-pyrazole-5-carboxylic acid
CID 157088032
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate
CID 101386402
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid (CID 163460349) is (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid is C[C@@]1(Cc2c[nH]c3ccccc23)CC(C(=O)O)=NO1.
What is the InChIKey of (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is BOARVSMMGDCDDB-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-14(7-12(13(17)18)16-19-14)6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8,15H,6-7H2,1H3,(H,17,18)/t14-/m1/s1.
What are the key properties of (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid?
(5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1H-indol-3-ylmethyl)-5-methyl-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 163460349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).