[3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane

C30H36N4O2S — CID 143666362

About [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane

[3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane (PubChem CID 143666362) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane.

Molecular Properties

• Compound Name: [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane
• PubChem CID: 143666362
• Molecular Formula: C30H36N4O2S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.26
• IUPAC Name: [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane
• SMILES: CC.Cc1cnc2[nH]c3c(OCCCN4C=C(CO)NC4)ccc(-c4cccc(SC5CC5)c4)c3c2c1
• InChI: InChI=1S/C28H30N4O2S.C2H6/c1-18-12-24-26-23(19-4-2-5-22(13-19)35-21-6-7-21)8-9-25(27(26)31-28(24)29-14-18)34-11-3-10-32-15-20(16-33)30-17-32;1-2/h2,4-5,8-9,12-15,21,30,33H,3,6-7,10-11,16-17H2,1H3,(H,29,31);1-2H3
• InChIKey: IVSQUNCXJHXNDE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 73.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane?

The IUPAC name of [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane (CID 143666362) is [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane.

What is the SMILES notation for [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane?

The canonical SMILES for [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane is CC.Cc1cnc2[nH]c3c(OCCCN4C=C(CO)NC4)ccc(-c4cccc(SC5CC5)c4)c3c2c1.

What is the InChIKey of [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane?

The InChIKey is IVSQUNCXJHXNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S.C2H6/c1-18-12-24-26-23(19-4-2-5-22(13-19)35-21-6-7-21)8-9-25(27(26)31-28(24)29-14-18)34-11-3-10-32-15-20(16-33)30-17-32;1-2/h2,4-5,8-9,12-15,21,30,33H,3,6-7,10-11,16-17H2,1H3,(H,29,31);1-2H3.

What are the key properties of [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane?

[3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane has a molecular weight of 516.71 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]-1,2-dihydroimidazol-5-yl]methanol;ethane is sourced from PubChem (CID 143666362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).