methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C28H28N2O3 — CID 71513785

About methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 71513785) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 71513785
• Molecular Formula: C28H28N2O3
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.21
• IUPAC Name: methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2ccc3[nH]ccc3c2)c1
• InChI: InChI=1S/C28H28N2O3/c1-16-24(27(32)33-4)25(26-22(30-16)14-28(2,3)15-23(26)31)20-7-5-6-17(13-20)18-8-9-21-19(12-18)10-11-29-21/h5-13,25,29-30H,14-15H2,1-4H3/t25-/m0/s1
• InChIKey: UXNDYTBILLMXOH-VWLOTQADSA-N
• XLogP: 5.61
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 71513785) is methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2ccc3[nH]ccc3c2)c1.

What is the InChIKey of methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is UXNDYTBILLMXOH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-16-24(27(32)33-4)25(26-22(30-16)14-28(2,3)15-23(26)31)20-7-5-6-17(13-20)18-8-9-21-19(12-18)10-11-29-21/h5-13,25,29-30H,14-15H2,1-4H3/t25-/m0/s1.

What are the key properties of methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[3-(1H-indol-5-yl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 71513785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).