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

C44H49ClN8O6S — CID 146472495

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146472495) has the molecular formula C44H49ClN8O6S and a molecular weight of 853.45 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146472495
• Molecular Formula: C44H49ClN8O6S
• Molecular Weight: 853.45 g/mol
• Exact Mass: 852.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[(dimethylamino)methyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN(C)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-])c2N1
• InChI: InChI=1S/C44H49ClN8O6S/c1-44(2)13-11-30(38(24-44)28-5-7-32(45)8-6-28)26-51-15-17-52(18-16-51)34-9-10-37(40(22-34)59-35-20-29-12-14-46-42(29)47-25-35)43(54)49-60(57,58)36-21-31-19-33(27-50(3)4)48-41(31)39(23-36)53(55)56/h5-10,12,14,20-23,25,33,48H,11,13,15-19,24,26-27H2,1-4H3,(H,46,47)(H,49,54)/t33-/m1/s1
• InChIKey: UIIUXPLTHGOOOW-MGBGTMOVSA-N
• XLogP: 7.72
• TPSA: 166.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.45
LogP ≤ 5	7.72
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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146472495) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2R)-2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN(C)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-])c2N1.

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

The InChIKey is UIIUXPLTHGOOOW-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H49ClN8O6S/c1-44(2)13-11-30(38(24-44)28-5-7-32(45)8-6-28)26-51-15-17-52(18-16-51)34-9-10-37(40(22-34)59-35-20-29-12-14-46-42(29)47-25-35)43(54)49-60(57,58)36-21-31-19-33(27-50(3)4)48-41(31)39(23-36)53(55)56/h5-10,12,14,20-23,25,33,48H,11,13,15-19,24,26-27H2,1-4H3,(H,46,47)(H,49,54)/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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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 853.45 g/mol, XLogP of 7.72, 12 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-[(dimethylamino)methyl]-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 146472495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).