2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid

C16H17NO6 — CID 10313865

IUPAC2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
SMILESCCOC(=O)C(CC(=O)O)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H17NO6/c1-2-23-15(22)16(14(20)21,8-13(18)19)7-10-9-17-12-6-4-3-5-11(10)12/h3-6,9,17H,2,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyMVCREEZJSDBDIZ-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.82
Rot. Bonds7

About 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid

2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid (PubChem CID 10313865) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
PubChem CID10313865
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
SMILESCCOC(=O)C(CC(=O)O)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H17NO6/c1-2-23-15(22)16(14(20)21,8-13(18)19)7-10-9-17-12-6-4-3-5-11(10)12/h3-6,9,17H,2,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyMVCREEZJSDBDIZ-UHFFFAOYSA-N
XLogP1.82
TPSA116.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.82
H-Bond Donors ≤ 53
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-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
1-O-ethyl 2-O-[3-(1H-indol-3-yl)-2-oxopropyl] oxalate
CID 10732157
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
CID 154079459
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
CID 174428555
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid (CID 10313865) is 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid is CCOC(=O)C(CC(=O)O)(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid?
The InChIKey is MVCREEZJSDBDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-2-23-15(22)16(14(20)21,8-13(18)19)7-10-9-17-12-6-4-3-5-11(10)12/h3-6,9,17H,2,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid?
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid has a molecular weight of 319.31 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid is sourced from PubChem (CID 10313865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).