prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate

C17H23NO6 — CID 6710054

IUPACprop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate
SMILESC=CCOC(=O)N1c2ccc(OCOCCOC)cc2C[C@H]1CO
InChIInChI=1S/C17H23NO6/c1-3-6-23-17(20)18-14(11-19)9-13-10-15(4-5-16(13)18)24-12-22-8-7-21-2/h3-5,10,14,19H,1,6-9,11-12H2,2H3/t14-/m0/s1
InChIKeyMRWAOHAMHCVQGY-AWEZNQCLSA-N
MW337.37 g/mol
LogP1.73
Rot. Bonds9

About prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate

prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate (PubChem CID 6710054) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate
PubChem CID6710054
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Nameprop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate
SMILESC=CCOC(=O)N1c2ccc(OCOCCOC)cc2C[C@H]1CO
InChIInChI=1S/C17H23NO6/c1-3-6-23-17(20)18-14(11-19)9-13-10-15(4-5-16(13)18)24-12-22-8-7-21-2/h3-5,10,14,19H,1,6-9,11-12H2,2H3/t14-/m0/s1
InChIKeyMRWAOHAMHCVQGY-AWEZNQCLSA-N
XLogP1.73
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate (CID 6710054) is prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate is C=CCOC(=O)N1c2ccc(OCOCCOC)cc2C[C@H]1CO.
What is the InChIKey of prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate?
The InChIKey is MRWAOHAMHCVQGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO6/c1-3-6-23-17(20)18-14(11-19)9-13-10-15(4-5-16(13)18)24-12-22-8-7-21-2/h3-5,10,14,19H,1,6-9,11-12H2,2H3/t14-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate?
prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-(hydroxymethyl)-5-(2-methoxyethoxymethoxy)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 6710054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).