3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate

C22H23N3O2 — CID 2006980

IUPAC3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate
SMILESCc1cccc2c3nc4ccccc4nc3n(CC(=O)OCCC(C)C)c12
InChIInChI=1S/C22H23N3O2/c1-14(2)11-12-27-19(26)13-25-21-15(3)7-6-8-16(21)20-22(25)24-18-10-5-4-9-17(18)23-20/h4-10,14H,11-13H2,1-3H3
InChIKeyPBFNNMBMLJMWMU-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.64
Rot. Bonds5

About 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate

3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate (PubChem CID 2006980) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate
PubChem CID2006980
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate
SMILESCc1cccc2c3nc4ccccc4nc3n(CC(=O)OCCC(C)C)c12
InChIInChI=1S/C22H23N3O2/c1-14(2)11-12-27-19(26)13-25-21-15(3)7-6-8-16(21)20-22(25)24-18-10-5-4-9-17(18)23-20/h4-10,14H,11-13H2,1-3H3
InChIKeyPBFNNMBMLJMWMU-UHFFFAOYSA-N
XLogP4.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate?
The IUPAC name of 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate (CID 2006980) is 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate.
What is the SMILES notation for 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate?
The canonical SMILES for 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate is Cc1cccc2c3nc4ccccc4nc3n(CC(=O)OCCC(C)C)c12.
What is the InChIKey of 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate?
The InChIKey is PBFNNMBMLJMWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14(2)11-12-27-19(26)13-25-21-15(3)7-6-8-16(21)20-22(25)24-18-10-5-4-9-17(18)23-20/h4-10,14H,11-13H2,1-3H3.
What are the key properties of 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate?
3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate has a molecular weight of 361.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(7-methylindolo[3,2-b]quinoxalin-6-yl)acetate is sourced from PubChem (CID 2006980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).