1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid

C22H20N2O6 — CID 161436162

IUPAC1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.O=C(O)C(=O)Cc1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H9NO3.C8H7N.C3H4O3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9;1-2-4-8-7(3-1)5-6-9-8;1-2(4)3(5)6/h1-4,6,12H,5H2,(H,14,15);1-6,9H;1H3,(H,5,6)
InChIKeyVYRCUABQNCJHDN-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.19
Rot. Bonds4

About 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid

1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid (PubChem CID 161436162) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid.

Molecular Properties

Compound Name1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid
PubChem CID161436162
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.O=C(O)C(=O)Cc1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H9NO3.C8H7N.C3H4O3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9;1-2-4-8-7(3-1)5-6-9-8;1-2(4)3(5)6/h1-4,6,12H,5H2,(H,14,15);1-6,9H;1H3,(H,5,6)
InChIKeyVYRCUABQNCJHDN-UHFFFAOYSA-N
XLogP3.19
TPSA140.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid with MolForge

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Related Compounds

CID 87710053
CID 87710053
1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 174381341
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CID 159793509
acetic acid;bis(1H-indole)
CID 162014067
acetic acid;1H-indole
CID 67663544
1H-indole;2-naphthalen-1-ylacetic acid
CID 164968711
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
1H-indole;2-oxopropanoyl chloride
CID 143293579
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one
CID 130005249
2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate
CID 159603173
bis(1H-indole);methanol
CID 70305490

Frequently Asked Questions

What is the IUPAC name of 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid?
The IUPAC name of 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid (CID 161436162) is 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid.
What is the SMILES notation for 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid?
The canonical SMILES for 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid is CC(=O)C(=O)O.O=C(O)C(=O)Cc1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid?
The InChIKey is VYRCUABQNCJHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3.C8H7N.C3H4O3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9;1-2-4-8-7(3-1)5-6-9-8;1-2(4)3(5)6/h1-4,6,12H,5H2,(H,14,15);1-6,9H;1H3,(H,5,6).
What are the key properties of 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid?
1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid has a molecular weight of 408.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid is sourced from PubChem (CID 161436162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).