5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid

C21H16N4O6 — CID 71513780

IUPAC5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid
SMILESO=C(CC(=O)Nc1ccc2[nH]cc(C(=O)O)c2c1)Nc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C21H16N4O6/c26-18(24-10-1-3-16-12(5-10)14(8-22-16)20(28)29)7-19(27)25-11-2-4-17-13(6-11)15(9-23-17)21(30)31/h1-6,8-9,22-23H,7H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
InChIKeyPUXWDLXTIAAQOZ-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.01
Rot. Bonds6

About 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid

5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid (PubChem CID 71513780) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid
PubChem CID71513780
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC Name5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid
SMILESO=C(CC(=O)Nc1ccc2[nH]cc(C(=O)O)c2c1)Nc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C21H16N4O6/c26-18(24-10-1-3-16-12(5-10)14(8-22-16)20(28)29)7-19(27)25-11-2-4-17-13(6-11)15(9-23-17)21(30)31/h1-6,8-9,22-23H,7H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
InChIKeyPUXWDLXTIAAQOZ-UHFFFAOYSA-N
XLogP3.01
TPSA164.38 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid (CID 71513780) is 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid is O=C(CC(=O)Nc1ccc2[nH]cc(C(=O)O)c2c1)Nc1ccc2[nH]cc(C(=O)O)c2c1.
What is the InChIKey of 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid?
The InChIKey is PUXWDLXTIAAQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6/c26-18(24-10-1-3-16-12(5-10)14(8-22-16)20(28)29)7-19(27)25-11-2-4-17-13(6-11)15(9-23-17)21(30)31/h1-6,8-9,22-23H,7H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31).
What are the key properties of 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid?
5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid has a molecular weight of 420.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3-carboxy-1H-indol-5-yl)amino]-3-oxopropanoyl]amino]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71513780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).