1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate

C31H30FN3O7S — CID 90420658

About 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 90420658) has the molecular formula C31H30FN3O7S and a molecular weight of 607.66 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
• PubChem CID: 90420658
• Molecular Formula: C31H30FN3O7S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.18
• IUPAC Name: 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
• SMILES: COC(=O)C1C=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3n2S(=O)(=O)c2ccccc2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H30FN3O7S/c1-31(2,3)42-30(37)34-18-19(15-26(34)29(36)41-5)25-17-24-22(23-16-20(32)11-12-27(23)40-4)13-14-33-28(24)35(25)43(38,39)21-9-7-6-8-10-21/h6-17,26H,18H2,1-5H3
• InChIKey: KAFMDLLTNBKJPJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 117.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate (CID 90420658) is 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)C1C=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3n2S(=O)(=O)c2ccccc2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?

The InChIKey is KAFMDLLTNBKJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O7S/c1-31(2,3)42-30(37)34-18-19(15-26(34)29(36)41-5)25-17-24-22(23-16-20(32)11-12-27(23)40-4)13-14-33-28(24)35(25)43(38,39)21-9-7-6-8-10-21/h6-17,26H,18H2,1-5H3.

What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 607.66 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 90420658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).