4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one

C28H31N3O4S — CID 57392850

IUPAC4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESCN1CCN(CCCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)CC1
InChIInChI=1S/C28H31N3O4S/c1-29-17-19-30(20-18-29)16-4-5-22-8-10-25(11-9-22)36(34,35)31-26-7-3-2-6-23(26)21-27(31)28(33)14-12-24(32)13-15-28/h2-3,6-15,21,33H,4-5,16-20H2,1H3
InChIKeyOSJMZVJFLOQGCD-UHFFFAOYSA-N
MW505.64 g/mol
LogP2.94
Rot. Bonds7

About 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one

4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (PubChem CID 57392850) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
PubChem CID57392850
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESCN1CCN(CCCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)CC1
InChIInChI=1S/C28H31N3O4S/c1-29-17-19-30(20-18-29)16-4-5-22-8-10-25(11-9-22)36(34,35)31-26-7-3-2-6-23(26)21-27(31)28(33)14-12-24(32)13-15-28/h2-3,6-15,21,33H,4-5,16-20H2,1H3
InChIKeyOSJMZVJFLOQGCD-UHFFFAOYSA-N
XLogP2.94
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (CID 57392850) is 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is CN1CCN(CCCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)CC1.
What is the InChIKey of 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The InChIKey is OSJMZVJFLOQGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-29-17-19-30(20-18-29)16-4-5-22-8-10-25(11-9-22)36(34,35)31-26-7-3-2-6-23(26)21-27(31)28(33)14-12-24(32)13-15-28/h2-3,6-15,21,33H,4-5,16-20H2,1H3.
What are the key properties of 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one has a molecular weight of 505.64 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 57392850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).