2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one

C21H24N4O — CID 71731918

IUPAC2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)CCCC4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C21H24N4O/c1-12-20(25-21(2,3)4)24-19-13(7-5-9-16(19)22-12)17-11-14-15(23-17)8-6-10-18(14)26/h5,7,9,11,23H,6,8,10H2,1-4H3,(H,24,25)
InChIKeyPDIITFZVMNMSSW-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.66
Rot. Bonds2

About 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one

2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one (PubChem CID 71731918) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one
PubChem CID71731918
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)CCCC4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C21H24N4O/c1-12-20(25-21(2,3)4)24-19-13(7-5-9-16(19)22-12)17-11-14-15(23-17)8-6-10-18(14)26/h5,7,9,11,23H,6,8,10H2,1-4H3,(H,24,25)
InChIKeyPDIITFZVMNMSSW-UHFFFAOYSA-N
XLogP4.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one (CID 71731918) is 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one is Cc1nc2cccc(-c3cc4c([nH]3)CCCC4=O)c2nc1NC(C)(C)C.
What is the InChIKey of 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is PDIITFZVMNMSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-12-20(25-21(2,3)4)24-19-13(7-5-9-16(19)22-12)17-11-14-15(23-17)8-6-10-18(14)26/h5,7,9,11,23H,6,8,10H2,1-4H3,(H,24,25).
What are the key properties of 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one?
2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 348.45 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 71731918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).