4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

C28H24ClN5O2S — CID 175711838

About 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 175711838) has the molecular formula C28H24ClN5O2S and a molecular weight of 530.05 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 175711838
• Molecular Formula: C28H24ClN5O2S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.13
• IUPAC Name: 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: CC1=CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1=O
• InChI: InChI=1S/C28H24ClN5O2S/c1-17-10-24(35)34(27(17)36)14-20-13-23-26(37-20)21(2-6-32-23)22-12-19(29)11-18-3-9-33(25(18)22)16-28(15-30)4-7-31-8-5-28/h2-3,6,9-13,31H,4-5,7-8,14,16H2,1H3
• InChIKey: PEYKFPYLTMSQOX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 175711838) is 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is CC1=CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1=O.

What is the InChIKey of 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is PEYKFPYLTMSQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2S/c1-17-10-24(35)34(27(17)36)14-20-13-23-26(37-20)21(2-6-32-23)22-12-19(29)11-18-3-9-33(25(18)22)16-28(15-30)4-7-31-8-5-28/h2-3,6,9-13,31H,4-5,7-8,14,16H2,1H3.

What are the key properties of 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 530.05 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 175711838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).