2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile

C49H47ClFN9O4 — CID 174171950

About 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile

2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile (PubChem CID 174171950) has the molecular formula C49H47ClFN9O4 and a molecular weight of 880.42 g/mol. Its IUPAC name is 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile
• PubChem CID: 174171950
• Molecular Formula: C49H47ClFN9O4
• Molecular Weight: 880.42 g/mol
• Exact Mass: 879.34
• IUPAC Name: 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile
• SMILES: C=C1CCC(N2C(=O)c3c(n(C)c4cc(N5CCN(CC6CCN(c7ccc(-c8ccc9c(c8)C(C)(C)C(=O)N9c8ccc(C#N)c(Cl)c8)c(F)n7)CC6)CC5)ccc34)C2=O)C(=O)N1
• InChI: InChI=1S/C49H47ClFN9O4/c1-28-5-12-39(45(61)53-28)60-46(62)42-35-10-9-32(25-40(35)55(4)43(42)47(60)63)57-21-19-56(20-22-57)27-29-15-17-58(18-16-29)41-14-11-34(44(51)54-41)30-7-13-38-36(23-30)49(2,3)48(64)59(38)33-8-6-31(26-52)37(50)24-33/h6-11,13-14,23-25,29,39H,1,5,12,15-22,27H2,2-4H3,(H,53,61)
• InChIKey: PZSJRNBUNIFWEW-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 138.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.42
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile (CID 174171950) is 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile is C=C1CCC(N2C(=O)c3c(n(C)c4cc(N5CCN(CC6CCN(c7ccc(-c8ccc9c(c8)C(C)(C)C(=O)N9c8ccc(C#N)c(Cl)c8)c(F)n7)CC6)CC5)ccc34)C2=O)C(=O)N1.

What is the InChIKey of 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?

The InChIKey is PZSJRNBUNIFWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47ClFN9O4/c1-28-5-12-39(45(61)53-28)60-46(62)42-35-10-9-32(25-40(35)55(4)43(42)47(60)63)57-21-19-56(20-22-57)27-29-15-17-58(18-16-29)41-14-11-34(44(51)54-41)30-7-13-38-36(23-30)49(2,3)48(64)59(38)33-8-6-31(26-52)37(50)24-33/h6-11,13-14,23-25,29,39H,1,5,12,15-22,27H2,2-4H3,(H,53,61).

What are the key properties of 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile?

2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile has a molecular weight of 880.42 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[2-fluoro-6-[4-[[4-[4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-3,3-dimethyl-2-oxoindol-1-yl]benzonitrile is sourced from PubChem (CID 174171950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).