4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate

C92H97Cl2N13O15S2 — CID 161286202

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate (PubChem CID 161286202) has the molecular formula C92H97Cl2N13O15S2 and a molecular weight of 1759.90 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate
• PubChem CID: 161286202
• Molecular Formula: C92H97Cl2N13O15S2
• Molecular Weight: 1759.90 g/mol
• Exact Mass: 1757.60
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)CC(CN4CCOCC4)=C5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.COC(=O)C[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-])c2C1
• InChI: InChI=1S/C47H50ClN7O7S.C45H47ClN6O8S/c1-47(2)11-9-34(42(27-47)32-3-5-36(48)6-4-32)30-52-13-15-54(16-14-52)37-7-8-40(44(25-37)62-38-23-33-10-12-49-45(33)50-28-38)46(56)51-63(59,60)39-24-35-21-31(29-53-17-19-61-20-18-53)22-41(35)43(26-39)55(57)58;1-45(2)12-10-31(39(25-45)29-4-6-33(46)7-5-29)27-50-14-16-51(17-15-50)34-8-9-37(41(23-34)60-35-21-30-11-13-47-43(30)48-26-35)44(54)49-61(57,58)36-22-32-18-28(20-42(53)59-3)19-38(32)40(24-36)52(55)56/h3-8,10,12,21,23-26,28H,9,11,13-20,22,27,29-30H2,1-2H3,(H,49,50)(H,51,56);4-9,11,13,21-24,26,28H,10,12,14-20,25,27H2,1-3H3,(H,47,48)(H,49,54)/t;28-/m.1/s1
• InChIKey: VFTFNFOEKSXBFG-VWHVGTOQSA-N
• XLogP: 16.19
• TPSA: 340.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.90
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate (CID 161286202) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)CC(CN4CCOCC4)=C5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.COC(=O)C[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-])c2C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate?

The InChIKey is VFTFNFOEKSXBFG-VWHVGTOQSA-N. The full InChI is InChI=1S/C47H50ClN7O7S.C45H47ClN6O8S/c1-47(2)11-9-34(42(27-47)32-3-5-36(48)6-4-32)30-52-13-15-54(16-14-52)37-7-8-40(44(25-37)62-38-23-33-10-12-49-45(33)50-28-38)46(56)51-63(59,60)39-24-35-21-31(29-53-17-19-61-20-18-53)22-41(35)43(26-39)55(57)58;1-45(2)12-10-31(39(25-45)29-4-6-33(46)7-5-29)27-50-14-16-51(17-15-50)34-8-9-37(41(23-34)60-35-21-30-11-13-47-43(30)48-26-35)44(54)49-61(57,58)36-22-32-18-28(20-42(53)59-3)19-38(32)40(24-36)52(55)56/h3-8,10,12,21,23-26,28H,9,11,13-20,22,27,29-30H2,1-2H3,(H,49,50)(H,51,56);4-9,11,13,21-24,26,28H,10,12,14-20,25,27H2,1-3H3,(H,47,48)(H,49,54)/t;28-/m.1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate has a molecular weight of 1759.90 g/mol, XLogP of 16.19, 24 rotatable bonds, 4 hydrogen bond donors, and 22 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-[[2-(morpholin-4-ylmethyl)-7-nitro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methyl 2-[(2R)-6-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-4-nitro-2,3-dihydro-1H-inden-2-yl]acetate is sourced from PubChem (CID 161286202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).