1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol

C56H54N8O7S2 — CID 88950654

IUPAC1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol
SMILESCc1cnc2[nH]c3c(OCCCn4cnc(CC(O)c5cn(CCCOc6ccc(-c7cccc(S(=O)(=O)C8CC8)c7)c7c6[nH]c6ncc(C)cc67)cn5)c4)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C56H54N8O7S2/c1-34-23-45-51-43(36-7-3-9-41(25-36)72(66,67)39-11-12-39)15-17-49(53(51)61-55(45)57-28-34)70-21-5-19-63-30-38(59-32-63)27-48(65)47-31-64(33-60-47)20-6-22-71-50-18-16-44(52-46-24-35(2)29-58-56(46)62-54(50)52)37-8-4-10-42(26-37)73(68,69)40-13-14-40/h3-4,7-10,15-18,23-26,28-33,39-40,48,65H,5-6,11-14,19-22,27H2,1-2H3,(H,57,61)(H,58,62)
InChIKeyWLCHVRYSSSNFKM-UHFFFAOYSA-N
MW1015.23 g/mol
LogP10.18
Rot. Bonds19

About 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol

1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol (PubChem CID 88950654) has the molecular formula C56H54N8O7S2 and a molecular weight of 1015.23 g/mol. Its IUPAC name is 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol.

Molecular Properties

Compound Name1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol
PubChem CID88950654
Molecular FormulaC56H54N8O7S2
Molecular Weight1015.23 g/mol
Exact Mass1014.36
IUPAC Name1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol
SMILESCc1cnc2[nH]c3c(OCCCn4cnc(CC(O)c5cn(CCCOc6ccc(-c7cccc(S(=O)(=O)C8CC8)c7)c7c6[nH]c6ncc(C)cc67)cn5)c4)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C56H54N8O7S2/c1-34-23-45-51-43(36-7-3-9-41(25-36)72(66,67)39-11-12-39)15-17-49(53(51)61-55(45)57-28-34)70-21-5-19-63-30-38(59-32-63)27-48(65)47-31-64(33-60-47)20-6-22-71-50-18-16-44(52-46-24-35(2)29-58-56(46)62-54(50)52)37-8-4-10-42(26-37)73(68,69)40-13-14-40/h3-4,7-10,15-18,23-26,28-33,39-40,48,65H,5-6,11-14,19-22,27H2,1-2H3,(H,57,61)(H,58,62)
InChIKeyWLCHVRYSSSNFKM-UHFFFAOYSA-N
XLogP10.18
TPSA199.97 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.23
LogP ≤ 510.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol?
The IUPAC name of 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol (CID 88950654) is 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol.
What is the SMILES notation for 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol?
The canonical SMILES for 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol is Cc1cnc2[nH]c3c(OCCCn4cnc(CC(O)c5cn(CCCOc6ccc(-c7cccc(S(=O)(=O)C8CC8)c7)c7c6[nH]c6ncc(C)cc67)cn5)c4)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1.
What is the InChIKey of 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol?
The InChIKey is WLCHVRYSSSNFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54N8O7S2/c1-34-23-45-51-43(36-7-3-9-41(25-36)72(66,67)39-11-12-39)15-17-49(53(51)61-55(45)57-28-34)70-21-5-19-63-30-38(59-32-63)27-48(65)47-31-64(33-60-47)20-6-22-71-50-18-16-44(52-46-24-35(2)29-58-56(46)62-54(50)52)37-8-4-10-42(26-37)73(68,69)40-13-14-40/h3-4,7-10,15-18,23-26,28-33,39-40,48,65H,5-6,11-14,19-22,27H2,1-2H3,(H,57,61)(H,58,62).
What are the key properties of 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol?
1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol has a molecular weight of 1015.23 g/mol, XLogP of 10.18, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[1-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]imidazol-4-yl]ethanol is sourced from PubChem (CID 88950654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).