6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione

C27H21BrN2O3 — CID 139231567

IUPAC6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione
SMILESO=C1CCCc2c1c(-c1ccccc1O)c1c(-c3ccc(Br)cc3)nc3c(n21)C(=O)CCC3
InChIInChI=1S/C27H21BrN2O3/c28-16-13-11-15(12-14-16)25-27-23(17-5-1-2-8-20(17)31)24-19(7-4-9-21(24)32)30(27)26-18(29-25)6-3-10-22(26)33/h1-2,5,8,11-14,31H,3-4,6-7,9-10H2
InChIKeyZXWBWYWSCFSYDS-UHFFFAOYSA-N
MW501.38 g/mol
LogP6.17
Rot. Bonds2

About 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione

6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione (PubChem CID 139231567) has the molecular formula C27H21BrN2O3 and a molecular weight of 501.38 g/mol. Its IUPAC name is 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione
PubChem CID139231567
Molecular FormulaC27H21BrN2O3
Molecular Weight501.38 g/mol
Exact Mass500.07
IUPAC Name6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione
SMILESO=C1CCCc2c1c(-c1ccccc1O)c1c(-c3ccc(Br)cc3)nc3c(n21)C(=O)CCC3
InChIInChI=1S/C27H21BrN2O3/c28-16-13-11-15(12-14-16)25-27-23(17-5-1-2-8-20(17)31)24-19(7-4-9-21(24)32)30(27)26-18(29-25)6-3-10-22(26)33/h1-2,5,8,11-14,31H,3-4,6-7,9-10H2
InChIKeyZXWBWYWSCFSYDS-UHFFFAOYSA-N
XLogP6.17
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione?
The IUPAC name of 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione (CID 139231567) is 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione.
What is the SMILES notation for 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione?
The canonical SMILES for 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione is O=C1CCCc2c1c(-c1ccccc1O)c1c(-c3ccc(Br)cc3)nc3c(n21)C(=O)CCC3.
What is the InChIKey of 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione?
The InChIKey is ZXWBWYWSCFSYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O3/c28-16-13-11-15(12-14-16)25-27-23(17-5-1-2-8-20(17)31)24-19(7-4-9-21(24)32)30(27)26-18(29-25)6-3-10-22(26)33/h1-2,5,8,11-14,31H,3-4,6-7,9-10H2.
What are the key properties of 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione?
6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione has a molecular weight of 501.38 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-7-(2-hydroxyphenyl)-2,3,4,9,10,11-hexahydroindolo[1,2-a]quinoxaline-1,8-dione is sourced from PubChem (CID 139231567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).