ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate

C22H21NO5 — CID 11610573

IUPACethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C22H21NO5/c1-3-28-22(26)21(25)12-20(24)18-14-23(13-15-7-5-4-6-8-15)19-10-9-16(27-2)11-17(18)19/h4-12,14,24H,3,13H2,1-2H3/b20-12-
InChIKeyYHOHWUVBNQQPKE-NDENLUEZSA-N
MW379.41 g/mol
LogP3.73
Rot. Bonds7

About ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 11610573) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID11610573
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C22H21NO5/c1-3-28-22(26)21(25)12-20(24)18-14-23(13-15-7-5-4-6-8-15)19-10-9-16(27-2)11-17(18)19/h4-12,14,24H,3,13H2,1-2H3/b20-12-
InChIKeyYHOHWUVBNQQPKE-NDENLUEZSA-N
XLogP3.73
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate (CID 11610573) is ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(OC)cc12.
What is the InChIKey of ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is YHOHWUVBNQQPKE-NDENLUEZSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-28-22(26)21(25)12-20(24)18-14-23(13-15-7-5-4-6-8-15)19-10-9-16(27-2)11-17(18)19/h4-12,14,24H,3,13H2,1-2H3/b20-12-.
What are the key properties of ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 379.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(1-benzyl-5-methoxyindol-3-yl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 11610573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).