3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

C25H28N6O2 — CID 647208

About 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 647208) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 647208
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc21
• InChI: InChI=1S/C25H28N6O2/c1-5-25(2,3)31-23(27-28-29-31)22(30-13-12-16-8-6-7-9-21(16)30)19-14-17-10-11-18(33-4)15-20(17)26-24(19)32/h6-11,14-15,22H,5,12-13H2,1-4H3,(H,26,32)
• InChIKey: JCTHUVXFGJKLGK-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 647208) is 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc21.

What is the InChIKey of 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is JCTHUVXFGJKLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-5-25(2,3)31-23(27-28-29-31)22(30-13-12-16-8-6-7-9-21(16)30)19-14-17-10-11-18(33-4)15-20(17)26-24(19)32/h6-11,14-15,22H,5,12-13H2,1-4H3,(H,26,32).

What are the key properties of 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 444.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 647208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).