6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline

C28H29N3O2 — CID 2008959

IUPAC6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline
SMILESCOc1cc(Cn2c3nc4ccccc4nc3c3cccc(C)c32)ccc1OCCC(C)C
InChIInChI=1S/C28H29N3O2/c1-18(2)14-15-33-24-13-12-20(16-25(24)32-4)17-31-27-19(3)8-7-9-21(27)26-28(31)30-23-11-6-5-10-22(23)29-26/h5-13,16,18H,14-15,17H2,1-4H3
InChIKeyWVFCJRSSGDUHNI-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.53
Rot. Bonds7

About 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline

6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline (PubChem CID 2008959) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline.

Molecular Properties

Compound Name6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline
PubChem CID2008959
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline
SMILESCOc1cc(Cn2c3nc4ccccc4nc3c3cccc(C)c32)ccc1OCCC(C)C
InChIInChI=1S/C28H29N3O2/c1-18(2)14-15-33-24-13-12-20(16-25(24)32-4)17-31-27-19(3)8-7-9-21(27)26-28(31)30-23-11-6-5-10-22(23)29-26/h5-13,16,18H,14-15,17H2,1-4H3
InChIKeyWVFCJRSSGDUHNI-UHFFFAOYSA-N
XLogP6.53
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline?
The IUPAC name of 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline (CID 2008959) is 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline.
What is the SMILES notation for 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline?
The canonical SMILES for 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline is COc1cc(Cn2c3nc4ccccc4nc3c3cccc(C)c32)ccc1OCCC(C)C.
What is the InChIKey of 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline?
The InChIKey is WVFCJRSSGDUHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18(2)14-15-33-24-13-12-20(16-25(24)32-4)17-31-27-19(3)8-7-9-21(27)26-28(31)30-23-11-6-5-10-22(23)29-26/h5-13,16,18H,14-15,17H2,1-4H3.
What are the key properties of 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline?
6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline has a molecular weight of 439.56 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-7-methylindolo[3,2-b]quinoxaline is sourced from PubChem (CID 2008959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).