1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid

C40H38N2O8 — CID 70075507

IUPAC1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1c[nH]c2ccccc12.CCC(C(=O)OCCc1ccccc1)(C(=O)OCc1cc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C28H27NO4.C12H11NO4/c1-2-28(23-14-7-4-8-15-23,26(30)32-18-17-21-11-5-3-6-12-21)27(31)33-20-24-19-22-13-9-10-16-25(22)29-24;1-12(10(14)15,11(16)17)8-6-13-9-5-3-2-4-7(8)9/h3-16,19,29H,2,17-18,20H2,1H3;2-6,13H,1H3,(H,14,15)(H,16,17)
InChIKeyTZIMJRUXKSOQIO-UHFFFAOYSA-N
MW674.75 g/mol
LogP6.94
Rot. Bonds12

About 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid

1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid (PubChem CID 70075507) has the molecular formula C40H38N2O8 and a molecular weight of 674.75 g/mol. Its IUPAC name is 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid.

Molecular Properties

Compound Name1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid
PubChem CID70075507
Molecular FormulaC40H38N2O8
Molecular Weight674.75 g/mol
Exact Mass674.26
IUPAC Name1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1c[nH]c2ccccc12.CCC(C(=O)OCCc1ccccc1)(C(=O)OCc1cc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C28H27NO4.C12H11NO4/c1-2-28(23-14-7-4-8-15-23,26(30)32-18-17-21-11-5-3-6-12-21)27(31)33-20-24-19-22-13-9-10-16-25(22)29-24;1-12(10(14)15,11(16)17)8-6-13-9-5-3-2-4-7(8)9/h3-16,19,29H,2,17-18,20H2,1H3;2-6,13H,1H3,(H,14,15)(H,16,17)
InChIKeyTZIMJRUXKSOQIO-UHFFFAOYSA-N
XLogP6.94
TPSA158.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid?
The IUPAC name of 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid (CID 70075507) is 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid.
What is the SMILES notation for 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid?
The canonical SMILES for 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid is CC(C(=O)O)(C(=O)O)c1c[nH]c2ccccc12.CCC(C(=O)OCCc1ccccc1)(C(=O)OCc1cc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid?
The InChIKey is TZIMJRUXKSOQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4.C12H11NO4/c1-2-28(23-14-7-4-8-15-23,26(30)32-18-17-21-11-5-3-6-12-21)27(31)33-20-24-19-22-13-9-10-16-25(22)29-24;1-12(10(14)15,11(16)17)8-6-13-9-5-3-2-4-7(8)9/h3-16,19,29H,2,17-18,20H2,1H3;2-6,13H,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid?
1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid has a molecular weight of 674.75 g/mol, XLogP of 6.94, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1H-indol-2-ylmethyl) 3-O-(2-phenylethyl) 2-ethyl-2-phenylpropanedioate;2-(1H-indol-3-yl)-2-methylpropanedioic acid is sourced from PubChem (CID 70075507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).