9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate

C38H29ClFN3O5S — CID 170659525

About 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate

9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate (PubChem CID 170659525) has the molecular formula C38H29ClFN3O5S and a molecular weight of 694.18 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate
• PubChem CID: 170659525
• Molecular Formula: C38H29ClFN3O5S
• Molecular Weight: 694.18 g/mol
• Exact Mass: 693.15
• IUPAC Name: 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H29ClFN3O5S/c1-2-17-49(46,47)43-33-16-15-32(40)34(36(44)30-20-42-37-29(30)18-23(19-41-37)22-11-13-24(39)14-12-22)35(33)38(45)48-21-31-27-9-5-3-7-25(27)26-8-4-6-10-28(26)31/h3-16,18-20,31,43H,2,17,21H2,1H3,(H,41,42)
• InChIKey: FPRVQAASEURRBR-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.18
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate (CID 170659525) is 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate?

The InChIKey is FPRVQAASEURRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29ClFN3O5S/c1-2-17-49(46,47)43-33-16-15-32(40)34(36(44)30-20-42-37-29(30)18-23(19-41-37)22-11-13-24(39)14-12-22)35(33)38(45)48-21-31-27-9-5-3-7-25(27)26-8-4-6-10-28(26)31/h3-16,18-20,31,43H,2,17,21H2,1H3,(H,41,42).

What are the key properties of 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate?

9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate has a molecular weight of 694.18 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 2-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-3-fluoro-6-(propylsulfonylamino)benzoate is sourced from PubChem (CID 170659525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).