ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate

C20H25NO5 — CID 122206035

IUPACethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate
SMILESCCOC(=O)/C(=C/[C@@H](C(C)C)[C@@H]1C(=O)N(C)c2ccccc21)OC(C)=O
InChIInChI=1S/C20H25NO5/c1-6-25-20(24)17(26-13(4)22)11-15(12(2)3)18-14-9-7-8-10-16(14)21(5)19(18)23/h7-12,15,18H,6H2,1-5H3/b17-11-/t15-,18+/m0/s1
InChIKeyDWTIJLRCXSWUKU-QNQLJGHGSA-N
MW359.42 g/mol
LogP3.03
Rot. Bonds6

About ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate

ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate (PubChem CID 122206035) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate
PubChem CID122206035
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Nameethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate
SMILESCCOC(=O)/C(=C/[C@@H](C(C)C)[C@@H]1C(=O)N(C)c2ccccc21)OC(C)=O
InChIInChI=1S/C20H25NO5/c1-6-25-20(24)17(26-13(4)22)11-15(12(2)3)18-14-9-7-8-10-16(14)21(5)19(18)23/h7-12,15,18H,6H2,1-5H3/b17-11-/t15-,18+/m0/s1
InChIKeyDWTIJLRCXSWUKU-QNQLJGHGSA-N
XLogP3.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(ethoxycarbonylamino)-2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 44613236
ethyl (2Z,4E)-2-acetyloxy-6-hydroxy-6-phenylhexa-2,4-dienoate
CID 11415060
ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
CID 10707588
ethyl 2-(9H-fluoren-9-yl)-3-methylbutanoate
CID 141437716
ethyl 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)-2-oxoacetate
CID 117406951
(3R)-3-ethyl-1-methyl-3H-indol-2-one
CID 51382688
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
(2R)-2-cyano-N-(2-methoxyethyl)-2-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]acetamide
CID 94896726
(3S)-3-cyclohexyl-1-methyl-3H-indol-2-one
CID 135061670
(7S)-5-methyl-7-propan-2-yl-7H-benzo[d][1]benzazepin-6-one
CID 58780288
1-methyl-3-(2-methyl-4-oxopentan-2-yl)-3H-indol-2-one
CID 12015253
ethyl 2-acetyloxy-3-(1H-indol-3-yl)prop-2-enoate
CID 54348317

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate?
The IUPAC name of ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate (CID 122206035) is ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate.
What is the SMILES notation for ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate?
The canonical SMILES for ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate is CCOC(=O)/C(=C/[C@@H](C(C)C)[C@@H]1C(=O)N(C)c2ccccc21)OC(C)=O.
What is the InChIKey of ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate?
The InChIKey is DWTIJLRCXSWUKU-QNQLJGHGSA-N. The full InChI is InChI=1S/C20H25NO5/c1-6-25-20(24)17(26-13(4)22)11-15(12(2)3)18-14-9-7-8-10-16(14)21(5)19(18)23/h7-12,15,18H,6H2,1-5H3/b17-11-/t15-,18+/m0/s1.
What are the key properties of ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate?
ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate has a molecular weight of 359.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4R)-2-acetyloxy-5-methyl-4-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]hex-2-enoate is sourced from PubChem (CID 122206035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).