2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol

C33H30N2O4 — CID 170065547

IUPAC2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol
SMILESCc1cc2nc3c(nc2cc1C)C(c1ccc(OCCO)cc1)(c1ccc(OCCO)cc1)c1ccccc1-3
InChIInChI=1S/C33H30N2O4/c1-21-19-29-30(20-22(21)2)35-32-31(34-29)27-5-3-4-6-28(27)33(32,23-7-11-25(12-8-23)38-17-15-36)24-9-13-26(14-10-24)39-18-16-37/h3-14,19-20,36-37H,15-18H2,1-2H3
InChIKeyLABDOPJNHIMBPD-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.35
Rot. Bonds8

About 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol

2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol (PubChem CID 170065547) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol
PubChem CID170065547
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol
SMILESCc1cc2nc3c(nc2cc1C)C(c1ccc(OCCO)cc1)(c1ccc(OCCO)cc1)c1ccccc1-3
InChIInChI=1S/C33H30N2O4/c1-21-19-29-30(20-22(21)2)35-32-31(34-29)27-5-3-4-6-28(27)33(32,23-7-11-25(12-8-23)38-17-15-36)24-9-13-26(14-10-24)39-18-16-37/h3-14,19-20,36-37H,15-18H2,1-2H3
InChIKeyLABDOPJNHIMBPD-UHFFFAOYSA-N
XLogP5.35
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol (CID 170065547) is 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol is Cc1cc2nc3c(nc2cc1C)C(c1ccc(OCCO)cc1)(c1ccc(OCCO)cc1)c1ccccc1-3.
What is the InChIKey of 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol?
The InChIKey is LABDOPJNHIMBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-21-19-29-30(20-22(21)2)35-32-31(34-29)27-5-3-4-6-28(27)33(32,23-7-11-25(12-8-23)38-17-15-36)24-9-13-26(14-10-24)39-18-16-37/h3-14,19-20,36-37H,15-18H2,1-2H3.
What are the key properties of 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol?
2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol has a molecular weight of 518.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[11-[4-(2-hydroxyethoxy)phenyl]-7,8-dimethylindeno[1,2-b]quinoxalin-11-yl]phenoxy]ethanol is sourced from PubChem (CID 170065547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).