ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

C35H37ClN4O4 — CID 134231211

About ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (PubChem CID 134231211) has the molecular formula C35H37ClN4O4 and a molecular weight of 613.16 g/mol. Its IUPAC name is ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
• PubChem CID: 134231211
• Molecular Formula: C35H37ClN4O4
• Molecular Weight: 613.16 g/mol
• Exact Mass: 612.25
• IUPAC Name: ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
• SMILES: CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CC3)COC4)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C35H37ClN4O4/c1-2-43-34(41)30-8-7-28(18-32(30)44-29-17-25-10-12-37-33(25)38-20-29)40-15-13-39(14-16-40)21-26-9-11-35(22-42-23-35)19-31(26)24-3-5-27(36)6-4-24/h3-8,10,12,17-18,20H,2,9,11,13-16,19,21-23H2,1H3,(H,37,38)
• InChIKey: ZZZJNWAYCJHFSM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 79.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.16
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?

The IUPAC name of ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (CID 134231211) is ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.

What is the SMILES notation for ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?

The canonical SMILES for ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CC3)COC4)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?

The InChIKey is ZZZJNWAYCJHFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O4/c1-2-43-34(41)30-8-7-28(18-32(30)44-29-17-25-10-12-37-33(25)38-20-29)40-15-13-39(14-16-40)21-26-9-11-35(22-42-23-35)19-31(26)24-3-5-27(36)6-4-24/h3-8,10,12,17-18,20H,2,9,11,13-16,19,21-23H2,1H3,(H,37,38).

What are the key properties of ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?

ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate has a molecular weight of 613.16 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is sourced from PubChem (CID 134231211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).