(2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid

C19H24N2O5 — CID 125120774

IUPAC(2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N3CCO[C@H](C(=O)O)C3)ccc21
InChIInChI=1S/C19H24N2O5/c1-12-13(2)21(7-8-25-3)16-5-4-14(10-15(12)16)18(22)20-6-9-26-17(11-20)19(23)24/h4-5,10,17H,6-9,11H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyZCNOJLIJLBWXGS-KRWDZBQOSA-N
MW360.41 g/mol
LogP1.83
Rot. Bonds5

About (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid

(2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid (PubChem CID 125120774) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid
PubChem CID125120774
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name(2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N3CCO[C@H](C(=O)O)C3)ccc21
InChIInChI=1S/C19H24N2O5/c1-12-13(2)21(7-8-25-3)16-5-4-14(10-15(12)16)18(22)20-6-9-26-17(11-20)19(23)24/h4-5,10,17H,6-9,11H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyZCNOJLIJLBWXGS-KRWDZBQOSA-N
XLogP1.83
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid (CID 125120774) is (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid is COCCn1c(C)c(C)c2cc(C(=O)N3CCO[C@H](C(=O)O)C3)ccc21.
What is the InChIKey of (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is ZCNOJLIJLBWXGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-12-13(2)21(7-8-25-3)16-5-4-14(10-15(12)16)18(22)20-6-9-26-17(11-20)19(23)24/h4-5,10,17H,6-9,11H2,1-3H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid?
(2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125120774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).