diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate

C22H29NO6 — CID 135073951

IUPACdiethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(C/C=C\CO)(Cc1cc2cc(OC)ccc2n1C)C(=O)OCC
InChIInChI=1S/C22H29NO6/c1-5-28-20(25)22(11-7-8-12-24,21(26)29-6-2)15-17-13-16-14-18(27-4)9-10-19(16)23(17)3/h7-10,13-14,24H,5-6,11-12,15H2,1-4H3/b8-7-
InChIKeyCGLIFMDTDHTHOE-FPLPWBNLSA-N
MW403.48 g/mol
LogP2.78
Rot. Bonds10

About diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate

diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate (PubChem CID 135073951) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate
PubChem CID135073951
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namediethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(C/C=C\CO)(Cc1cc2cc(OC)ccc2n1C)C(=O)OCC
InChIInChI=1S/C22H29NO6/c1-5-28-20(25)22(11-7-8-12-24,21(26)29-6-2)15-17-13-16-14-18(27-4)9-10-19(16)23(17)3/h7-10,13-14,24H,5-6,11-12,15H2,1-4H3/b8-7-
InChIKeyCGLIFMDTDHTHOE-FPLPWBNLSA-N
XLogP2.78
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate (CID 135073951) is diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate is CCOC(=O)C(C/C=C\CO)(Cc1cc2cc(OC)ccc2n1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate?
The InChIKey is CGLIFMDTDHTHOE-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H29NO6/c1-5-28-20(25)22(11-7-8-12-24,21(26)29-6-2)15-17-13-16-14-18(27-4)9-10-19(16)23(17)3/h7-10,13-14,24H,5-6,11-12,15H2,1-4H3/b8-7-.
What are the key properties of diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate?
diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate has a molecular weight of 403.48 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-[(5-methoxy-1-methylindol-2-yl)methyl]propanedioate is sourced from PubChem (CID 135073951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).