tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate

C27H30N2O6S — CID 123993384

About tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate

tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate (PubChem CID 123993384) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate
• PubChem CID: 123993384
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate
• SMILES: CC(C)(C)OC(=O)C=Cc1ccc(S(=O)(=O)n2ccc3cc(C=CC(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C27H30N2O6S/c1-26(2,3)34-23(30)13-9-19-7-11-22(12-8-19)36(32,33)29-16-15-21-17-20(18-28-25(21)29)10-14-24(31)35-27(4,5)6/h7-18H,1-6H3
• InChIKey: DWYHHPGVPICZDW-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 104.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate?

The IUPAC name of tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate (CID 123993384) is tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate.

What is the SMILES notation for tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate?

The canonical SMILES for tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(S(=O)(=O)n2ccc3cc(C=CC(=O)OC(C)(C)C)cnc32)cc1.

What is the InChIKey of tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate?

The InChIKey is DWYHHPGVPICZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-26(2,3)34-23(30)13-9-19-7-11-22(12-8-19)36(32,33)29-16-15-21-17-20(18-28-25(21)29)10-14-24(31)35-27(4,5)6/h7-18H,1-6H3.

What are the key properties of tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate?

tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate has a molecular weight of 510.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate is sourced from PubChem (CID 123993384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).