2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one

C59H58N4O5S2 — CID 57259247

IUPAC2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one
SMILESCc1ccc2cc(C(=CC3CCN(Cc4ccccc4)CC3)C(=O)C(=CC3CCN(Cc4ccccc4)CC3)c3cc4ccc(C)cc4n3S(=O)(=O)c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C59H58N4O5S2/c1-43-23-25-49-39-57(62(55(49)35-43)69(65,66)51-19-11-5-12-20-51)53(37-45-27-31-60(32-28-45)41-47-15-7-3-8-16-47)59(64)54(38-46-29-33-61(34-30-46)42-48-17-9-4-10-18-48)58-40-50-26-24-44(2)36-56(50)63(58)70(67,68)52-21-13-6-14-22-52/h3-26,35-40,45-46H,27-34,41-42H2,1-2H3
InChIKeyZAAFRCKGHSMELN-UHFFFAOYSA-N
MW967.27 g/mol
LogP11.55
Rot. Bonds14

About 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one

2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one (PubChem CID 57259247) has the molecular formula C59H58N4O5S2 and a molecular weight of 967.27 g/mol. Its IUPAC name is 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one
PubChem CID57259247
Molecular FormulaC59H58N4O5S2
Molecular Weight967.27 g/mol
Exact Mass966.38
IUPAC Name2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one
SMILESCc1ccc2cc(C(=CC3CCN(Cc4ccccc4)CC3)C(=O)C(=CC3CCN(Cc4ccccc4)CC3)c3cc4ccc(C)cc4n3S(=O)(=O)c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C59H58N4O5S2/c1-43-23-25-49-39-57(62(55(49)35-43)69(65,66)51-19-11-5-12-20-51)53(37-45-27-31-60(32-28-45)41-47-15-7-3-8-16-47)59(64)54(38-46-29-33-61(34-30-46)42-48-17-9-4-10-18-48)58-40-50-26-24-44(2)36-56(50)63(58)70(67,68)52-21-13-6-14-22-52/h3-26,35-40,45-46H,27-34,41-42H2,1-2H3
InChIKeyZAAFRCKGHSMELN-UHFFFAOYSA-N
XLogP11.55
TPSA101.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.27
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone
CID 23003432
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
1-(1-benzylpiperidin-4-yl)-6-methylquinolin-2-one;hydrochloride
CID 19030841
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
1-(benzenesulfonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 55735445
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
2-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 42792950
1-(1-benzylpiperidin-4-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-2-one
CID 67836750
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one?
The IUPAC name of 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one (CID 57259247) is 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one.
What is the SMILES notation for 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one?
The canonical SMILES for 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one is Cc1ccc2cc(C(=CC3CCN(Cc4ccccc4)CC3)C(=O)C(=CC3CCN(Cc4ccccc4)CC3)c3cc4ccc(C)cc4n3S(=O)(=O)c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one?
The InChIKey is ZAAFRCKGHSMELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N4O5S2/c1-43-23-25-49-39-57(62(55(49)35-43)69(65,66)51-19-11-5-12-20-51)53(37-45-27-31-60(32-28-45)41-47-15-7-3-8-16-47)59(64)54(38-46-29-33-61(34-30-46)42-48-17-9-4-10-18-48)58-40-50-26-24-44(2)36-56(50)63(58)70(67,68)52-21-13-6-14-22-52/h3-26,35-40,45-46H,27-34,41-42H2,1-2H3.
What are the key properties of 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one?
2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one has a molecular weight of 967.27 g/mol, XLogP of 11.55, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-(benzenesulfonyl)-6-methylindol-2-yl]-1,5-bis(1-benzylpiperidin-4-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 57259247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).