4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H50ClN7O5S — CID 153238407

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 153238407) has the molecular formula C45H50ClN7O5S and a molecular weight of 836.46 g/mol. Its IUPAC name is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 153238407
• Molecular Formula: C45H50ClN7O5S
• Molecular Weight: 836.46 g/mol
• Exact Mass: 835.33
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NSc1cc([N+](=O)[O-])n(CCC2CCOCC2)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C45H50ClN7O5S/c46-35-4-2-32(3-5-35)40-27-45(13-1-14-45)15-8-34(40)29-50-18-20-51(21-19-50)36-6-7-39(41(25-36)58-37-24-33-9-16-47-43(33)48-28-37)44(54)49-59-38-26-42(53(55)56)52(30-38)17-10-31-11-22-57-23-12-31/h2-7,9,16,24-26,28,30-31H,1,8,10-15,17-23,27,29H2,(H,47,48)(H,49,54)
• InChIKey: WQYLFIKXTOOQCA-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 130.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.46
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 153238407) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NSc1cc([N+](=O)[O-])n(CCC2CCOCC2)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is WQYLFIKXTOOQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClN7O5S/c46-35-4-2-32(3-5-35)40-27-45(13-1-14-45)15-8-34(40)29-50-18-20-51(21-19-50)36-6-7-39(41(25-36)58-37-24-33-9-16-47-43(33)48-28-37)44(54)49-59-38-26-42(53(55)56)52(30-38)17-10-31-11-22-57-23-12-31/h2-7,9,16,24-26,28,30-31H,1,8,10-15,17-23,27,29H2,(H,47,48)(H,49,54).

What are the key properties of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 836.46 g/mol, XLogP of 9.90, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[5-nitro-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 153238407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).