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

C43H45ClN6O7S — CID 159647475

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2S)-2-(hydroxymethyl)-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-[[(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159647475) has the molecular formula C43H45ClN6O7S and a molecular weight of 825.39 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2S)-2-(hydroxymethyl)-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-[[(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159647475
• Molecular Formula: C43H45ClN6O7S
• Molecular Weight: 825.39 g/mol
• Exact Mass: 824.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2S)-2-(hydroxymethyl)-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](CO)C5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C43H45ClN6O7S/c1-43(2)11-9-30(38(23-43)28-3-5-32(44)6-4-28)25-48-13-15-49(16-14-48)33-7-8-36(40(21-33)57-34-19-29-10-12-45-41(29)46-24-34)42(52)47-58(55,56)35-20-31-17-27(26-51)18-37(31)39(22-35)50(53)54/h3-8,10,12,19-22,24,27,51H,9,11,13-18,23,25-26H2,1-2H3,(H,45,46)(H,47,52)/t27-/m0/s1
• InChIKey: MRDDYDNPAHHVDA-MHZLTWQESA-N
• XLogP: 7.53
• TPSA: 171.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.39
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[(2S)-2-(hydroxymethyl)-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-[[(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159647475) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2S)-2-(hydroxymethyl)-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-[[(2S)-2-(hydroxymethyl)-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-[[(2S)-2-(hydroxymethyl)-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](CO)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-[[(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-inden-5-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is MRDDYDNPAHHVDA-MHZLTWQESA-N. The full InChI is InChI=1S/C43H45ClN6O7S/c1-43(2)11-9-30(38(23-43)28-3-5-32(44)6-4-28)25-48-13-15-49(16-14-48)33-7-8-36(40(21-33)57-34-19-29-10-12-45-41(29)46-24-34)42(52)47-58(55,56)35-20-31-17-27(26-51)18-37(31)39(22-35)50(53)54/h3-8,10,12,19-22,24,27,51H,9,11,13-18,23,25-26H2,1-2H3,(H,45,46)(H,47,52)/t27-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(2S)-2-(hydroxymethyl)-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-[[(2S)-2-(hydroxymethyl)-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 825.39 g/mol, XLogP of 7.53, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[(2S)-2-(hydroxymethyl)-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 159647475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).