methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate

C17H17NO4 — CID 146652782

IUPACmethyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H17NO4/c1-21-17(20)16-14(19)8-9-22-15(16)7-6-11-10-18-13-5-3-2-4-12(11)13/h2-7,10,15-16,18H,8-9H2,1H3/b7-6+/t15-,16+/m1/s1
InChIKeyNWEBZDGNYRCBTD-ZWOPJXCPSA-N
MW299.33 g/mol
LogP2.33
Rot. Bonds3

About methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate

methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate (PubChem CID 146652782) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate
PubChem CID146652782
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H17NO4/c1-21-17(20)16-14(19)8-9-22-15(16)7-6-11-10-18-13-5-3-2-4-12(11)13/h2-7,10,15-16,18H,8-9H2,1H3/b7-6+/t15-,16+/m1/s1
InChIKeyNWEBZDGNYRCBTD-ZWOPJXCPSA-N
XLogP2.33
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate
CID 146652854
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 73338847
2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142
2-[[(Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoyl]amino]-2-methylpropanamide
CID 155433325
methyl acetate;3-methyl-1H-indole
CID 90804638
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
dimethyl 3,4-bis(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dicarboxylate
CID 163112824
N-[2-(1H-indol-3-yl)ethenyl]-2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetamide
CID 57148001
2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide
CID 6447070

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate (CID 146652782) is methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate is COC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate?
The InChIKey is NWEBZDGNYRCBTD-ZWOPJXCPSA-N. The full InChI is InChI=1S/C17H17NO4/c1-21-17(20)16-14(19)8-9-22-15(16)7-6-11-10-18-13-5-3-2-4-12(11)13/h2-7,10,15-16,18H,8-9H2,1H3/b7-6+/t15-,16+/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate?
methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate is sourced from PubChem (CID 146652782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).