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

C50H58ClN7O7S — CID 159110291

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-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-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159110291) has the molecular formula C50H58ClN7O7S and a molecular weight of 936.58 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-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-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159110291
• Molecular Formula: C50H58ClN7O7S
• Molecular Weight: 936.58 g/mol
• Exact Mass: 935.38
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)C[C@H](CCN4CCC(C)(O)CC4)C5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H58ClN7O7S/c1-49(2)13-10-36(44(30-49)34-4-6-38(51)7-5-34)32-56-20-22-57(23-21-56)39-8-9-42(46(28-39)65-40-26-35-11-16-52-47(35)53-31-40)48(59)54-66(63,64)41-27-37-24-33(25-43(37)45(29-41)58(61)62)12-17-55-18-14-50(3,60)15-19-55/h4-9,11,16,26-29,31,33,60H,10,12-15,17-25,30,32H2,1-3H3,(H,52,53)(H,54,59)/t33-/m1/s1
• InChIKey: KEKCWAUOMSIXGQ-MGBGTMOVSA-N
• XLogP: 8.77
• TPSA: 174.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.58
LogP ≤ 5	8.77
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-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-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-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159110291) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-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-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-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-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)C[C@H](CCN4CCC(C)(O)CC4)C5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is KEKCWAUOMSIXGQ-MGBGTMOVSA-N. The full InChI is InChI=1S/C50H58ClN7O7S/c1-49(2)13-10-36(44(30-49)34-4-6-38(51)7-5-34)32-56-20-22-57(23-21-56)39-8-9-42(46(28-39)65-40-26-35-11-16-52-47(35)53-31-40)48(59)54-66(63,64)41-27-37-24-33(25-43(37)45(29-41)58(61)62)12-17-55-18-14-50(3,60)15-19-55/h4-9,11,16,26-29,31,33,60H,10,12-15,17-25,30,32H2,1-3H3,(H,52,53)(H,54,59)/t33-/m1/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-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-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-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 936.58 g/mol, XLogP of 8.77, 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-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 159110291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).