2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate

C27H33N4O7PS — CID 58005257

About 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate

2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate (PubChem CID 58005257) has the molecular formula C27H33N4O7PS and a molecular weight of 588.62 g/mol. Its IUPAC name is 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate
• PubChem CID: 58005257
• Molecular Formula: C27H33N4O7PS
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate
• SMILES: CCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCN(C)CCOP(=O)(O)O)c(C)c3[nH]c4ncc(C)cc4c23)c1
• InChI: InChI=1S/C27H33N4O7PS/c1-5-40(36,37)20-8-6-7-19(14-20)22-15-21(27(32)28-9-10-31(4)11-12-38-39(33,34)35)18(3)25-24(22)23-13-17(2)16-29-26(23)30-25/h6-8,13-16H,5,9-12H2,1-4H3,(H,28,32)(H,29,30)(H2,33,34,35)
• InChIKey: BCDJEUISIJXWNL-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 161.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
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-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate (CID 58005257) is 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCN(C)CCOP(=O)(O)O)c(C)c3[nH]c4ncc(C)cc4c23)c1.

What is the InChIKey of 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate?

The InChIKey is BCDJEUISIJXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N4O7PS/c1-5-40(36,37)20-8-6-7-19(14-20)22-15-21(27(32)28-9-10-31(4)11-12-38-39(33,34)35)18(3)25-24(22)23-13-17(2)16-29-26(23)30-25/h6-8,13-16H,5,9-12H2,1-4H3,(H,28,32)(H,29,30)(H2,33,34,35).

What are the key properties of 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate?

2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate has a molecular weight of 588.62 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 58005257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).