9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid

C26H21BrN2O6 — CID 71082678

About 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid

9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid (PubChem CID 71082678) has the molecular formula C26H21BrN2O6 and a molecular weight of 537.37 g/mol. Its IUPAC name is 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid.

Molecular Properties

• Compound Name: 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid
• PubChem CID: 71082678
• Molecular Formula: C26H21BrN2O6
• Molecular Weight: 537.37 g/mol
• Exact Mass: 536.06
• IUPAC Name: 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C2(C(=O)O)c3[nH]c4ccc(Br)cc4c3CCN2C(C)=C1C(=O)c1ccccc1O
• InChI: InChI=1S/C26H21BrN2O6/c1-12-20(22(31)16-5-3-4-6-19(16)30)13(2)29-10-9-15-17-11-14(27)7-8-18(17)28-23(15)26(29,25(34)35)21(12)24(32)33/h3-8,11,28,30H,9-10H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: KXSSSEIVLPRUAL-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 130.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid?

The IUPAC name of 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid (CID 71082678) is 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid.

What is the SMILES notation for 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid?

The canonical SMILES for 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid is CC1=C(C(=O)O)C2(C(=O)O)c3[nH]c4ccc(Br)cc4c3CCN2C(C)=C1C(=O)c1ccccc1O.

What is the InChIKey of 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid?

The InChIKey is KXSSSEIVLPRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O6/c1-12-20(22(31)16-5-3-4-6-19(16)30)13(2)29-10-9-15-17-11-14(27)7-8-18(17)28-23(15)26(29,25(34)35)21(12)24(32)33/h3-8,11,28,30H,9-10H2,1-2H3,(H,32,33)(H,34,35).

What are the key properties of 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid?

9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid has a molecular weight of 537.37 g/mol, XLogP of 4.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid is sourced from PubChem (CID 71082678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).