tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C32H32FN3O5S — CID 90411278

About tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 90411278) has the molecular formula C32H32FN3O5S and a molecular weight of 589.69 g/mol. Its IUPAC name is tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• PubChem CID: 90411278
• Molecular Formula: C32H32FN3O5S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.20
• IUPAC Name: tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• SMILES: COc1ccc(F)cc1-c1ccnc2c1cc(C1=CC3CN(C(=O)OC(C)(C)C)CC3C1)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H32FN3O5S/c1-32(2,3)41-31(37)35-18-21-14-20(15-22(21)19-35)28-17-27-25(26-16-23(33)10-11-29(26)40-4)12-13-34-30(27)36(28)42(38,39)24-8-6-5-7-9-24/h5-14,16-17,21-22H,15,18-19H2,1-4H3
• InChIKey: ALLIGRYJMRRLBF-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The IUPAC name of tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 90411278) is tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is COc1ccc(F)cc1-c1ccnc2c1cc(C1=CC3CN(C(=O)OC(C)(C)C)CC3C1)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The InChIKey is ALLIGRYJMRRLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O5S/c1-32(2,3)41-31(37)35-18-21-14-20(15-22(21)19-35)28-17-27-25(26-16-23(33)10-11-29(26)40-4)12-13-34-30(27)36(28)42(38,39)24-8-6-5-7-9-24/h5-14,16-17,21-22H,15,18-19H2,1-4H3.

What are the key properties of tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 90411278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).