2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite

C29H32ClN4O4PS — CID 143666353

About 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite

2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite (PubChem CID 143666353) has the molecular formula C29H32ClN4O4PS and a molecular weight of 599.09 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite.

Molecular Properties

• Compound Name: 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite
• PubChem CID: 143666353
• Molecular Formula: C29H32ClN4O4PS
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.16
• IUPAC Name: 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite
• SMILES: Cc1c(C(=O)NC2CCN(CCOP(O)O)CC2)cc(-c2cccc(SC3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
• InChI: InChI=1S/C29H32ClN4O4PS/c1-17-23(29(35)32-20-7-9-34(10-8-20)11-12-38-39(36)37)15-24(18-3-2-4-22(13-18)40-21-5-6-21)26-25-14-19(30)16-31-28(25)33-27(17)26/h2-4,13-16,20-21,36-37H,5-12H2,1H3,(H,31,33)(H,32,35)
• InChIKey: WFVXRWXFFLCIKC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 110.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	6.02
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-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite?

The IUPAC name of 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite (CID 143666353) is 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite.

What is the SMILES notation for 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite?

The canonical SMILES for 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite is Cc1c(C(=O)NC2CCN(CCOP(O)O)CC2)cc(-c2cccc(SC3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.

What is the InChIKey of 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite?

The InChIKey is WFVXRWXFFLCIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN4O4PS/c1-17-23(29(35)32-20-7-9-34(10-8-20)11-12-38-39(36)37)15-24(18-3-2-4-22(13-18)40-21-5-6-21)26-25-14-19(30)16-31-28(25)33-27(17)26/h2-4,13-16,20-21,36-37H,5-12H2,1H3,(H,31,33)(H,32,35).

What are the key properties of 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite?

2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite has a molecular weight of 599.09 g/mol, XLogP of 6.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]piperidin-1-yl]ethyl dihydrogen phosphite is sourced from PubChem (CID 143666353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).