tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate

C27H34N2O6S — CID 126656771

About tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate

tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate (PubChem CID 126656771) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate
• PubChem CID: 126656771
• Molecular Formula: C27H34N2O6S
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.21
• IUPAC Name: tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate
• SMILES: CC(C)(C)OC(=O)/C=C/c1cccc(S(=O)(=O)N2CCc3cc(CCC(=O)OC(C)(C)C)cnc32)c1
• InChI: InChI=1S/C27H34N2O6S/c1-26(2,3)34-23(30)12-10-19-8-7-9-22(17-19)36(32,33)29-15-14-21-16-20(18-28-25(21)29)11-13-24(31)35-27(4,5)6/h7-10,12,16-18H,11,13-15H2,1-6H3/b12-10+
• InChIKey: DUVJXIMGPVHUGK-ZRDIBKRKSA-N
• XLogP: 4.46
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate?

The IUPAC name of tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate (CID 126656771) is tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate?

The canonical SMILES for tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate is CC(C)(C)OC(=O)/C=C/c1cccc(S(=O)(=O)N2CCc3cc(CCC(=O)OC(C)(C)C)cnc32)c1.

What is the InChIKey of tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate?

The InChIKey is DUVJXIMGPVHUGK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-26(2,3)34-23(30)12-10-19-8-7-9-22(17-19)36(32,33)29-15-14-21-16-20(18-28-25(21)29)11-13-24(31)35-27(4,5)6/h7-10,12,16-18H,11,13-15H2,1-6H3/b12-10+.

What are the key properties of tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate?

tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate has a molecular weight of 514.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate is sourced from PubChem (CID 126656771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).