tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate

C31H32FN3O5S — CID 118897231

About tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 118897231) has the molecular formula C31H32FN3O5S and a molecular weight of 577.68 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
• PubChem CID: 118897231
• Molecular Formula: C31H32FN3O5S
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.20
• IUPAC Name: tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
• SMILES: COc1ccc(F)cc1-c1ccnc2c1cc(C1=CCCN(C(=O)OC(C)(C)C)CC1)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H32FN3O5S/c1-31(2,3)40-30(36)34-17-8-9-21(15-18-34)27-20-26-24(25-19-22(32)12-13-28(25)39-4)14-16-33-29(26)35(27)41(37,38)23-10-6-5-7-11-23/h5-7,9-14,16,19-20H,8,15,17-18H2,1-4H3
• InChIKey: PPAZMVNYLZACHF-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 118897231) is tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate is COc1ccc(F)cc1-c1ccnc2c1cc(C1=CCCN(C(=O)OC(C)(C)C)CC1)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?

The InChIKey is PPAZMVNYLZACHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O5S/c1-31(2,3)40-30(36)34-17-8-9-21(15-18-34)27-20-26-24(25-19-22(32)12-13-28(25)39-4)14-16-33-29(26)35(27)41(37,38)23-10-6-5-7-11-23/h5-7,9-14,16,19-20H,8,15,17-18H2,1-4H3.

What are the key properties of tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?

tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 577.68 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 118897231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).