4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H51ClN8O6S — CID 159291505

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-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-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159291505) has the molecular formula C48H51ClN8O6S and a molecular weight of 903.51 g/mol. Its IUPAC name is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-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-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159291505
• Molecular Formula: C48H51ClN8O6S
• Molecular Weight: 903.51 g/mol
• Exact Mass: 902.33
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1cc([N+](=O)[O-])c2cnn(CC3CCCCC3)c2c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C48H51ClN8O6S/c49-36-9-7-33(8-10-36)41-27-48(15-4-16-48)17-13-35(41)31-54-19-21-55(22-20-54)37-11-12-40(45(24-37)63-38-23-34-14-18-50-46(34)51-28-38)47(58)53-64(61,62)39-25-43-42(44(26-39)57(59)60)29-52-56(43)30-32-5-2-1-3-6-32/h7-12,14,18,23-26,28-29,32H,1-6,13,15-17,19-22,27,30-31H2,(H,50,51)(H,53,58)
• InChIKey: JOUYGLJJKKDXLE-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 168.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.51
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-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-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-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-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159291505) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-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-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-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-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1cc([N+](=O)[O-])c2cnn(CC3CCCCC3)c2c1)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-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is JOUYGLJJKKDXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51ClN8O6S/c49-36-9-7-33(8-10-36)41-27-48(15-4-16-48)17-13-35(41)31-54-19-21-55(22-20-54)37-11-12-40(45(24-37)63-38-23-34-14-18-50-46(34)51-28-38)47(58)53-64(61,62)39-25-43-42(44(26-39)57(59)60)29-52-56(43)30-32-5-2-1-3-6-32/h7-12,14,18,23-26,28-29,32H,1-6,13,15-17,19-22,27,30-31H2,(H,50,51)(H,53,58).

What are the key properties of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-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-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 903.51 g/mol, XLogP of 9.90, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-[1-(cyclohexylmethyl)-4-nitroindazol-6-yl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 159291505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).