dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate

C20H23NO7 — CID 135074882

IUPACdimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
SMILESCOC(=O)OC/C=C/CC(Cc1cccc2[nH]ccc12)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H23NO7/c1-25-17(22)20(18(23)26-2,10-4-5-12-28-19(24)27-3)13-14-7-6-8-16-15(14)9-11-21-16/h4-9,11,21H,10,12-13H2,1-3H3/b5-4+
InChIKeyWJFWAYIGBXRRNB-SNAWJCMRSA-N
MW389.40 g/mol
LogP2.77
Rot. Bonds8

About dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate

dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate (PubChem CID 135074882) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
PubChem CID135074882
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Namedimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
SMILESCOC(=O)OC/C=C/CC(Cc1cccc2[nH]ccc12)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H23NO7/c1-25-17(22)20(18(23)26-2,10-4-5-12-28-19(24)27-3)13-14-7-6-8-16-15(14)9-11-21-16/h4-9,11,21H,10,12-13H2,1-3H3/b5-4+
InChIKeyWJFWAYIGBXRRNB-SNAWJCMRSA-N
XLogP2.77
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
CID 135073532
[(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate
CID 16720293
4-(2-methylbut-2-enyl)-1H-indole
CID 141009102
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
ethane;1H-indol-4-ylmethanamine
CID 144540106
2-amino-4-(1H-indol-4-yl)butanoic acid
CID 69406659
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
O-(1H-indol-4-ylmethyl)hydroxylamine
CID 117276139
3-(1H-indol-4-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
CID 111824960
methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate
CID 152504979
benzyl 2-(1H-indol-4-yl)acetate
CID 143599585
[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135074749

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate (CID 135074882) is dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate is COC(=O)OC/C=C/CC(Cc1cccc2[nH]ccc12)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The InChIKey is WJFWAYIGBXRRNB-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H23NO7/c1-25-17(22)20(18(23)26-2,10-4-5-12-28-19(24)27-3)13-14-7-6-8-16-15(14)9-11-21-16/h4-9,11,21H,10,12-13H2,1-3H3/b5-4+.
What are the key properties of dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate has a molecular weight of 389.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate is sourced from PubChem (CID 135074882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).