2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid

C32H34N2O7 — CID 71082874

About 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid

2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid (PubChem CID 71082874) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid.

Molecular Properties

• Compound Name: 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid
• PubChem CID: 71082874
• Molecular Formula: C32H34N2O7
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.24
• IUPAC Name: 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid
• SMILES: CCC1=C(C(=O)O)C2(C(=O)O)c3[nH]c4ccc(OC)cc4c3CCN2C(CC)=C1C(=O)c1cc(C(C)C)ccc1O
• InChI: InChI=1S/C32H34N2O7/c1-6-19-26(28(36)22-14-17(16(3)4)8-11-25(22)35)24(7-2)34-13-12-20-21-15-18(41-5)9-10-23(21)33-29(20)32(34,31(39)40)27(19)30(37)38/h8-11,14-16,33,35H,6-7,12-13H2,1-5H3,(H,37,38)(H,39,40)
• InChIKey: LDNXXMKMVKRANA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 140.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid?

The IUPAC name of 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid (CID 71082874) is 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid.

What is the SMILES notation for 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid?

The canonical SMILES for 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid is CCC1=C(C(=O)O)C2(C(=O)O)c3[nH]c4ccc(OC)cc4c3CCN2C(CC)=C1C(=O)c1cc(C(C)C)ccc1O.

What is the InChIKey of 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid?

The InChIKey is LDNXXMKMVKRANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-6-19-26(28(36)22-14-17(16(3)4)8-11-25(22)35)24(7-2)34-13-12-20-21-15-18(41-5)9-10-23(21)33-29(20)32(34,31(39)40)27(19)30(37)38/h8-11,14-16,33,35H,6-7,12-13H2,1-5H3,(H,37,38)(H,39,40).

What are the key properties of 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid?

2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid has a molecular weight of 558.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diethyl-3-(2-hydroxy-5-propan-2-ylbenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid is sourced from PubChem (CID 71082874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).