3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione

C21H13BrN2O3 — CID 135210322

IUPAC3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(-c2c[nH]c3ccc(Br)cc23)c(-c2c[nH]c3ccc(CO)cc23)c1=O
InChIInChI=1S/C21H13BrN2O3/c22-11-2-4-17-13(6-11)15(8-24-17)19-18(20(26)21(19)27)14-7-23-16-3-1-10(9-25)5-12(14)16/h1-8,23-25H,9H2
InChIKeyUHMLFVNIVJQZKF-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.83
Rot. Bonds3

About 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione

3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione (PubChem CID 135210322) has the molecular formula C21H13BrN2O3 and a molecular weight of 421.25 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione
PubChem CID135210322
Molecular FormulaC21H13BrN2O3
Molecular Weight421.25 g/mol
Exact Mass420.01
IUPAC Name3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(-c2c[nH]c3ccc(Br)cc23)c(-c2c[nH]c3ccc(CO)cc23)c1=O
InChIInChI=1S/C21H13BrN2O3/c22-11-2-4-17-13(6-11)15(8-24-17)19-18(20(26)21(19)27)14-7-23-16-3-1-10(9-25)5-12(14)16/h1-8,23-25H,9H2
InChIKeyUHMLFVNIVJQZKF-UHFFFAOYSA-N
XLogP3.83
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione (CID 135210322) is 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione is O=c1c(-c2c[nH]c3ccc(Br)cc23)c(-c2c[nH]c3ccc(CO)cc23)c1=O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is UHMLFVNIVJQZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O3/c22-11-2-4-17-13(6-11)15(8-24-17)19-18(20(26)21(19)27)14-7-23-16-3-1-10(9-25)5-12(14)16/h1-8,23-25H,9H2.
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione?
3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 421.25 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-4-[5-(hydroxymethyl)-1H-indol-3-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135210322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).