1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone

C58H54N4O4 — CID 122688679

IUPAC1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone
SMILESCOC1CCN(Cc2ccc(C#CC3(C#Cc4ccc(CN5CCC(OC)C5)cc4)C=CC=C(C(=O)C(O)c4ccccc4)C3(c3ccc4cc[nH]c4c3)c3ccc4cc[nH]c4c3)cc2)C1
InChIInChI=1S/C58H54N4O4/c1-65-50-26-33-61(39-50)37-43-14-10-41(11-15-43)22-29-57(30-23-42-12-16-44(17-13-42)38-62-34-27-51(40-62)66-2)28-6-9-52(56(64)55(63)47-7-4-3-5-8-47)58(57,48-20-18-45-24-31-59-53(45)35-48)49-21-19-46-25-32-60-54(46)36-49/h3-21,24-25,28,31-32,35-36,50-51,55,59-60,63H,26-27,33-34,37-40H2,1-2H3
InChIKeyOSUXENGXTWSDJT-UHFFFAOYSA-N
MW871.09 g/mol
LogP9.27
Rot. Bonds11

About 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone

1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone (PubChem CID 122688679) has the molecular formula C58H54N4O4 and a molecular weight of 871.09 g/mol. Its IUPAC name is 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone
PubChem CID122688679
Molecular FormulaC58H54N4O4
Molecular Weight871.09 g/mol
Exact Mass870.41
IUPAC Name1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone
SMILESCOC1CCN(Cc2ccc(C#CC3(C#Cc4ccc(CN5CCC(OC)C5)cc4)C=CC=C(C(=O)C(O)c4ccccc4)C3(c3ccc4cc[nH]c4c3)c3ccc4cc[nH]c4c3)cc2)C1
InChIInChI=1S/C58H54N4O4/c1-65-50-26-33-61(39-50)37-43-14-10-41(11-15-43)22-29-57(30-23-42-12-16-44(17-13-42)38-62-34-27-51(40-62)66-2)28-6-9-52(56(64)55(63)47-7-4-3-5-8-47)58(57,48-20-18-45-24-31-59-53(45)35-48)49-21-19-46-25-32-60-54(46)36-49/h3-21,24-25,28,31-32,35-36,50-51,55,59-60,63H,26-27,33-34,37-40H2,1-2H3
InChIKeyOSUXENGXTWSDJT-UHFFFAOYSA-N
XLogP9.27
TPSA93.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.09
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone (CID 122688679) is 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone is COC1CCN(Cc2ccc(C#CC3(C#Cc4ccc(CN5CCC(OC)C5)cc4)C=CC=C(C(=O)C(O)c4ccccc4)C3(c3ccc4cc[nH]c4c3)c3ccc4cc[nH]c4c3)cc2)C1.
What is the InChIKey of 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is OSUXENGXTWSDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N4O4/c1-65-50-26-33-61(39-50)37-43-14-10-41(11-15-43)22-29-57(30-23-42-12-16-44(17-13-42)38-62-34-27-51(40-62)66-2)28-6-9-52(56(64)55(63)47-7-4-3-5-8-47)58(57,48-20-18-45-24-31-59-53(45)35-48)49-21-19-46-25-32-60-54(46)36-49/h3-21,24-25,28,31-32,35-36,50-51,55,59-60,63H,26-27,33-34,37-40H2,1-2H3.
What are the key properties of 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone?
1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 871.09 g/mol, XLogP of 9.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(1H-indol-6-yl)-5,5-bis[2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 122688679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).