(3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate

C33H31ClFN2O5- — CID 91935965

About (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 91935965) has the molecular formula C33H31ClFN2O5- and a molecular weight of 590.07 g/mol. Its IUPAC name is (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 91935965
• Molecular Formula: C33H31ClFN2O5-
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.19
• IUPAC Name: (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3cccc(Cl)c3)c(=O)c21
• InChI: InChI=1S/C33H32ClFN2O5/c1-19(2)36-28(15-14-24(38)17-25(39)18-29(40)41)30(20-10-12-22(35)13-11-20)31-26-8-3-4-9-27(26)37(33(42)32(31)36)23-7-5-6-21(34)16-23/h3-13,16,19,24-25,38-39H,14-15,17-18H2,1-2H3,(H,40,41)/p-1/t24-,25-/m1/s1
• InChIKey: PAXHVNRGVJEGHQ-JWQCQUIFSA-M
• XLogP: 5.17
• TPSA: 107.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate (CID 91935965) is (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3cccc(Cl)c3)c(=O)c21.

What is the InChIKey of (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate?

The InChIKey is PAXHVNRGVJEGHQ-JWQCQUIFSA-M. The full InChI is InChI=1S/C33H32ClFN2O5/c1-19(2)36-28(15-14-24(38)17-25(39)18-29(40)41)30(20-10-12-22(35)13-11-20)31-26-8-3-4-9-27(26)37(33(42)32(31)36)23-7-5-6-21(34)16-23/h3-13,16,19,24-25,38-39H,14-15,17-18H2,1-2H3,(H,40,41)/p-1/t24-,25-/m1/s1.

What are the key properties of (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate?

(3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 590.07 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[5-(3-chlorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 91935965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).