dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate

C18H21NO5 — CID 135073532

IUPACdimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
SMILESCOC(=O)C(C/C=C\CO)(Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C18H21NO5/c1-23-16(21)18(17(22)24-2,9-5-6-10-20)11-13-12-19-15-8-4-3-7-14(13)15/h3-8,12,19-20H,9-11H2,1-2H3/b6-5-
InChIKeyBUUKQTFUMUKLHD-WAYWQWQTSA-N
MW331.37 g/mol
LogP1.98
Rot. Bonds7

About dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate

dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate (PubChem CID 135073532) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
PubChem CID135073532
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namedimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
SMILESCOC(=O)C(C/C=C\CO)(Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C18H21NO5/c1-23-16(21)18(17(22)24-2,9-5-6-10-20)11-13-12-19-15-8-4-3-7-14(13)15/h3-8,12,19-20H,9-11H2,1-2H3/b6-5-
InChIKeyBUUKQTFUMUKLHD-WAYWQWQTSA-N
XLogP1.98
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
dimethyl 2-(1H-indol-4-ylmethyl)-2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
CID 135074882
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate
CID 146165215
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
methyl (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22838883
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
methyl N-[(2S)-2-cyano-1-(1H-indol-3-yl)propan-2-yl]carbamate
CID 10988925

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate (CID 135073532) is dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate is COC(=O)C(C/C=C\CO)(Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate?
The InChIKey is BUUKQTFUMUKLHD-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H21NO5/c1-23-16(21)18(17(22)24-2,9-5-6-10-20)11-13-12-19-15-8-4-3-7-14(13)15/h3-8,12,19-20H,9-11H2,1-2H3/b6-5-.
What are the key properties of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate?
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate has a molecular weight of 331.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate is sourced from PubChem (CID 135073532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).