3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one

C25H22N4O — CID 54230560

IUPAC3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(C(c2cccc(CN)c2)n2ccc3ccccc32)nc2ccccc21
InChIInChI=1S/C25H22N4O/c1-28-22-12-5-3-10-20(22)27-23(25(28)30)24(19-9-6-7-17(15-19)16-26)29-14-13-18-8-2-4-11-21(18)29/h2-15,24H,16,26H2,1H3
InChIKeyQIYJMOMTORUWPP-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.98
Rot. Bonds4

About 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one

3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one (PubChem CID 54230560) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one
PubChem CID54230560
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(C(c2cccc(CN)c2)n2ccc3ccccc32)nc2ccccc21
InChIInChI=1S/C25H22N4O/c1-28-22-12-5-3-10-20(22)27-23(25(28)30)24(19-9-6-7-17(15-19)16-26)29-14-13-18-8-2-4-11-21(18)29/h2-15,24H,16,26H2,1H3
InChIKeyQIYJMOMTORUWPP-UHFFFAOYSA-N
XLogP3.98
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one?
The IUPAC name of 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one (CID 54230560) is 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one?
The canonical SMILES for 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one is Cn1c(=O)c(C(c2cccc(CN)c2)n2ccc3ccccc32)nc2ccccc21.
What is the InChIKey of 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one?
The InChIKey is QIYJMOMTORUWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-28-22-12-5-3-10-20(22)27-23(25(28)30)24(19-9-6-7-17(15-19)16-26)29-14-13-18-8-2-4-11-21(18)29/h2-15,24H,16,26H2,1H3.
What are the key properties of 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one?
3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one has a molecular weight of 394.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)phenyl]-indol-1-ylmethyl]-1-methylquinoxalin-2-one is sourced from PubChem (CID 54230560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).