2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid

C20H16N2O4Se2 — CID 5328099

IUPAC2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid
SMILESCn1c([Se][Se]c2c(C(=O)O)c3ccccc3n2C)c(C(=O)O)c2ccccc21
InChIInChI=1S/C20H16N2O4Se2/c1-21-13-9-5-3-7-11(13)15(19(23)24)17(21)27-28-18-16(20(25)26)12-8-4-6-10-14(12)22(18)2/h3-10H,1-2H3,(H,23,24)(H,25,26)
InChIKeyHNEORRPIDMAPCB-UHFFFAOYSA-N
MW506.28 g/mol
LogP1.34
Rot. Bonds5

About 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid

2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid (PubChem CID 5328099) has the molecular formula C20H16N2O4Se2 and a molecular weight of 506.28 g/mol. Its IUPAC name is 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid
PubChem CID5328099
Molecular FormulaC20H16N2O4Se2
Molecular Weight506.28 g/mol
Exact Mass507.94
IUPAC Name2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid
SMILESCn1c([Se][Se]c2c(C(=O)O)c3ccccc3n2C)c(C(=O)O)c2ccccc21
InChIInChI=1S/C20H16N2O4Se2/c1-21-13-9-5-3-7-11(13)15(19(23)24)17(21)27-28-18-16(20(25)26)12-8-4-6-10-14(12)22(18)2/h3-10H,1-2H3,(H,23,24)(H,25,26)
InChIKeyHNEORRPIDMAPCB-UHFFFAOYSA-N
XLogP1.34
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid (CID 5328099) is 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid is Cn1c([Se][Se]c2c(C(=O)O)c3ccccc3n2C)c(C(=O)O)c2ccccc21.
What is the InChIKey of 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid?
The InChIKey is HNEORRPIDMAPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4Se2/c1-21-13-9-5-3-7-11(13)15(19(23)24)17(21)27-28-18-16(20(25)26)12-8-4-6-10-14(12)22(18)2/h3-10H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid?
2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid has a molecular weight of 506.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carboxy-1-methylindol-2-yl)diselanyl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 5328099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).