1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione

C24H30N4O4S — CID 118287785

IUPAC1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione
SMILESCCc1c(SC)n(C)c2c(N3CCN(C(=O)CCCN4C(=O)C=CC4=O)CC3)c(O)ccc12
InChIInChI=1S/C24H30N4O4S/c1-4-16-17-7-8-18(29)23(22(17)25(2)24(16)33-3)27-14-12-26(13-15-27)19(30)6-5-11-28-20(31)9-10-21(28)32/h7-10,29H,4-6,11-15H2,1-3H3
InChIKeyDYDVWQRBOZUODO-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.52
Rot. Bonds7

About 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione

1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione (PubChem CID 118287785) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione
PubChem CID118287785
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione
SMILESCCc1c(SC)n(C)c2c(N3CCN(C(=O)CCCN4C(=O)C=CC4=O)CC3)c(O)ccc12
InChIInChI=1S/C24H30N4O4S/c1-4-16-17-7-8-18(29)23(22(17)25(2)24(16)33-3)27-14-12-26(13-15-27)19(30)6-5-11-28-20(31)9-10-21(28)32/h7-10,29H,4-6,11-15H2,1-3H3
InChIKeyDYDVWQRBOZUODO-UHFFFAOYSA-N
XLogP2.52
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione (CID 118287785) is 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione is CCc1c(SC)n(C)c2c(N3CCN(C(=O)CCCN4C(=O)C=CC4=O)CC3)c(O)ccc12.
What is the InChIKey of 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione?
The InChIKey is DYDVWQRBOZUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-4-16-17-7-8-18(29)23(22(17)25(2)24(16)33-3)27-14-12-26(13-15-27)19(30)6-5-11-28-20(31)9-10-21(28)32/h7-10,29H,4-6,11-15H2,1-3H3.
What are the key properties of 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione?
1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione has a molecular weight of 470.60 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-ethyl-6-hydroxy-1-methyl-2-methylsulfanylindol-7-yl)piperazin-1-yl]-4-oxobutyl]pyrrole-2,5-dione is sourced from PubChem (CID 118287785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).