2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid

C29H34ClN4O5PS — CID 143666317

About 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid

2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid (PubChem CID 143666317) has the molecular formula C29H34ClN4O5PS and a molecular weight of 617.11 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid.

Molecular Properties

• Compound Name: 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid
• PubChem CID: 143666317
• Molecular Formula: C29H34ClN4O5PS
• Molecular Weight: 617.11 g/mol
• Exact Mass: 616.17
• IUPAC Name: 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid
• SMILES: CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(CCOP(C)O)CC3)c(C)c3[nH]c4ncc(Cl)cc4c23)c1
• InChI: InChI=1S/C29H34ClN4O5PS/c1-4-41(37,38)22-7-5-6-19(14-22)24-16-23(18(2)27-26(24)25-15-20(30)17-31-28(25)33-27)29(35)32-21-8-10-34(11-9-21)12-13-39-40(3)36/h5-7,14-17,21,36H,4,8-13H2,1-3H3,(H,31,33)(H,32,35)
• InChIKey: ISNKFVFXBTWKME-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.11
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid?

The IUPAC name of 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid (CID 143666317) is 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid.

What is the SMILES notation for 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid?

The canonical SMILES for 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(CCOP(C)O)CC3)c(C)c3[nH]c4ncc(Cl)cc4c23)c1.

What is the InChIKey of 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid?

The InChIKey is ISNKFVFXBTWKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN4O5PS/c1-4-41(37,38)22-7-5-6-19(14-22)24-16-23(18(2)27-26(24)25-15-20(30)17-31-28(25)33-27)29(35)32-21-8-10-34(11-9-21)12-13-39-40(3)36/h5-7,14-17,21,36H,4,8-13H2,1-3H3,(H,31,33)(H,32,35).

What are the key properties of 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid?

2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid has a molecular weight of 617.11 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-chloro-5-(3-ethylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethoxy-methylphosphinous acid is sourced from PubChem (CID 143666317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).