tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate

C35H35N7O5S — CID 122633473

About tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate (PubChem CID 122633473) has the molecular formula C35H35N7O5S and a molecular weight of 665.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate
• PubChem CID: 122633473
• Molecular Formula: C35H35N7O5S
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.24
• IUPAC Name: tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate
• SMILES: COc1ncc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1
• InChI: InChI=1S/C35H35N7O5S/c1-35(2,3)47-34(43)41-18-16-40(17-19-41)24-10-11-29-30(21-24)39-31(38-29)28-20-23(22-37-33(28)46-4)26-12-14-36-32-27(26)13-15-42(32)48(44,45)25-8-6-5-7-9-25/h5-15,20-22H,16-19H2,1-4H3,(H,38,39)
• InChIKey: BGFGNQCKCMXQEC-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 135.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate (CID 122633473) is tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate is COc1ncc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1-c1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[nH]1.

What is the InChIKey of tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate?

The InChIKey is BGFGNQCKCMXQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O5S/c1-35(2,3)47-34(43)41-18-16-40(17-19-41)24-10-11-29-30(21-24)39-31(38-29)28-20-23(22-37-33(28)46-4)26-12-14-36-32-27(26)13-15-42(32)48(44,45)25-8-6-5-7-9-25/h5-15,20-22H,16-19H2,1-4H3,(H,38,39).

What are the key properties of tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate has a molecular weight of 665.78 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methoxy-3-pyridinyl]-3H-benzimidazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122633473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).