4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H51ClN8O6S — CID 146472396

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146472396) has the molecular formula C45H51ClN8O6S and a molecular weight of 867.47 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146472396
• Molecular Formula: C45H51ClN8O6S
• Molecular Weight: 867.47 g/mol
• Exact Mass: 866.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN(C)CC[C@H]1Cc2cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc([N+](=O)[O-])c2N1
• InChI: InChI=1S/C45H51ClN8O6S/c1-45(2)14-11-31(39(26-45)29-5-7-33(46)8-6-29)28-52-17-19-53(20-18-52)35-9-10-38(41(24-35)60-36-22-30-12-15-47-43(30)48-27-36)44(55)50-61(58,59)37-23-32-21-34(13-16-51(3)4)49-42(32)40(25-37)54(56)57/h5-10,12,15,22-25,27,34,49H,11,13-14,16-21,26,28H2,1-4H3,(H,47,48)(H,50,55)/t34-/m0/s1
• InChIKey: BEONNVIMAOGEHG-UMSFTDKQSA-N
• XLogP: 8.11
• TPSA: 166.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.47
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
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-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146472396) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN(C)CC[C@H]1Cc2cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc([N+](=O)[O-])c2N1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is BEONNVIMAOGEHG-UMSFTDKQSA-N. The full InChI is InChI=1S/C45H51ClN8O6S/c1-45(2)14-11-31(39(26-45)29-5-7-33(46)8-6-29)28-52-17-19-53(20-18-52)35-9-10-38(41(24-35)60-36-22-30-12-15-47-43(30)48-27-36)44(55)50-61(58,59)37-23-32-21-34(13-16-51(3)4)49-42(32)40(25-37)54(56)57/h5-10,12,15,22-25,27,34,49H,11,13-14,16-21,26,28H2,1-4H3,(H,47,48)(H,50,55)/t34-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 867.47 g/mol, XLogP of 8.11, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(dimethylamino)ethyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146472396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).