6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide

C28H38N4O4S — CID 118287781

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide
SMILESCCc1c(SC)[nH]c2c(N3CCC(CCNC(=O)CCCCCN4C(=O)C=CC4=O)CC3)c(O)ccc12
InChIInChI=1S/C28H38N4O4S/c1-3-20-21-8-9-22(33)27(26(21)30-28(20)37-2)31-17-13-19(14-18-31)12-15-29-23(34)7-5-4-6-16-32-24(35)10-11-25(32)36/h8-11,19,30,33H,3-7,12-18H2,1-2H3,(H,29,34)
InChIKeyXPLHOLBLGTXZCI-UHFFFAOYSA-N
MW526.70 g/mol
LogP4.37
Rot. Bonds12

About 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide (PubChem CID 118287781) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide
PubChem CID118287781
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide
SMILESCCc1c(SC)[nH]c2c(N3CCC(CCNC(=O)CCCCCN4C(=O)C=CC4=O)CC3)c(O)ccc12
InChIInChI=1S/C28H38N4O4S/c1-3-20-21-8-9-22(33)27(26(21)30-28(20)37-2)31-17-13-19(14-18-31)12-15-29-23(34)7-5-4-6-16-32-24(35)10-11-25(32)36/h8-11,19,30,33H,3-7,12-18H2,1-2H3,(H,29,34)
InChIKeyXPLHOLBLGTXZCI-UHFFFAOYSA-N
XLogP4.37
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide (CID 118287781) is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide is CCc1c(SC)[nH]c2c(N3CCC(CCNC(=O)CCCCCN4C(=O)C=CC4=O)CC3)c(O)ccc12.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide?
The InChIKey is XPLHOLBLGTXZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-3-20-21-8-9-22(33)27(26(21)30-28(20)37-2)31-17-13-19(14-18-31)12-15-29-23(34)7-5-4-6-16-32-24(35)10-11-25(32)36/h8-11,19,30,33H,3-7,12-18H2,1-2H3,(H,29,34).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide has a molecular weight of 526.70 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[1-(3-ethyl-6-hydroxy-2-methylsulfanyl-1H-indol-7-yl)piperidin-4-yl]ethyl]hexanamide is sourced from PubChem (CID 118287781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).