diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate

C17H21NO4 — CID 12724509

IUPACdiethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1c[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C17H21NO4/c1-4-21-15(19)17(3,16(20)22-5-2)10-12-11-18-14-9-7-6-8-13(12)14/h6-9,11,18H,4-5,10H2,1-3H3
InChIKeyRZXVGRPSBULJGC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.84
Rot. Bonds6

About diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate

diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate (PubChem CID 12724509) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
PubChem CID12724509
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namediethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1c[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C17H21NO4/c1-4-21-15(19)17(3,16(20)22-5-2)10-12-11-18-14-9-7-6-8-13(12)14/h6-9,11,18H,4-5,10H2,1-3H3
InChIKeyRZXVGRPSBULJGC-UHFFFAOYSA-N
XLogP2.84
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
1-O-ethyl 2-O-[3-(1H-indol-3-yl)-2-oxopropyl] oxalate
CID 10732157
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
3-ethyl-1H-indole;methanamine
CID 142222050
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate (CID 12724509) is diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate is CCOC(=O)C(C)(Cc1c[nH]c2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate?
The InChIKey is RZXVGRPSBULJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-21-15(19)17(3,16(20)22-5-2)10-12-11-18-14-9-7-6-8-13(12)14/h6-9,11,18H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate?
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate has a molecular weight of 303.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate is sourced from PubChem (CID 12724509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).