tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate

C29H32N4O2S — CID 143483166

About tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate

tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate (PubChem CID 143483166) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate
• PubChem CID: 143483166
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CCC1CC=C(c2cc3c(Nc4cccc(-c5cscn5)c4)ccnc3[nH]2)CC1
• InChI: InChI=1S/C29H32N4O2S/c1-29(2,3)35-27(34)12-9-19-7-10-20(11-8-19)25-16-23-24(13-14-30-28(23)33-25)32-22-6-4-5-21(15-22)26-17-36-18-31-26/h4-6,10,13-19H,7-9,11-12H2,1-3H3,(H2,30,32,33)
• InChIKey: DLBNNGLHBMNENB-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate?

The IUPAC name of tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate (CID 143483166) is tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate?

The canonical SMILES for tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate is CC(C)(C)OC(=O)CCC1CC=C(c2cc3c(Nc4cccc(-c5cscn5)c4)ccnc3[nH]2)CC1.

What is the InChIKey of tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate?

The InChIKey is DLBNNGLHBMNENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-29(2,3)35-27(34)12-9-19-7-10-20(11-8-19)25-16-23-24(13-14-30-28(23)33-25)32-22-6-4-5-21(15-22)26-17-36-18-31-26/h4-6,10,13-19H,7-9,11-12H2,1-3H3,(H2,30,32,33).

What are the key properties of tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate?

tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate has a molecular weight of 500.67 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate is sourced from PubChem (CID 143483166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).