6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one

C27H26N4O — CID 57013285

IUPAC6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one
SMILESCCCNn1cc(-c2nc3cc(Cc4ccccc4)ccc3n(C)c2=O)c2ccccc21
InChIInChI=1S/C27H26N4O/c1-3-15-28-31-18-22(21-11-7-8-12-24(21)31)26-27(32)30(2)25-14-13-20(17-23(25)29-26)16-19-9-5-4-6-10-19/h4-14,17-18,28H,3,15-16H2,1-2H3
InChIKeyMPNPIQGPEYHEOR-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.10
Rot. Bonds6

About 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one

6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one (PubChem CID 57013285) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one.

Molecular Properties

Compound Name6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one
PubChem CID57013285
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one
SMILESCCCNn1cc(-c2nc3cc(Cc4ccccc4)ccc3n(C)c2=O)c2ccccc21
InChIInChI=1S/C27H26N4O/c1-3-15-28-31-18-22(21-11-7-8-12-24(21)31)26-27(32)30(2)25-14-13-20(17-23(25)29-26)16-19-9-5-4-6-10-19/h4-14,17-18,28H,3,15-16H2,1-2H3
InChIKeyMPNPIQGPEYHEOR-UHFFFAOYSA-N
XLogP5.10
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one?
The IUPAC name of 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one (CID 57013285) is 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one.
What is the SMILES notation for 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one?
The canonical SMILES for 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one is CCCNn1cc(-c2nc3cc(Cc4ccccc4)ccc3n(C)c2=O)c2ccccc21.
What is the InChIKey of 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one?
The InChIKey is MPNPIQGPEYHEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-3-15-28-31-18-22(21-11-7-8-12-24(21)31)26-27(32)30(2)25-14-13-20(17-23(25)29-26)16-19-9-5-4-6-10-19/h4-14,17-18,28H,3,15-16H2,1-2H3.
What are the key properties of 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one?
6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one has a molecular weight of 422.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-methyl-3-[1-(propylamino)indol-3-yl]quinoxalin-2-one is sourced from PubChem (CID 57013285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).