4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one

C29H33NO4S — CID 10028584

IUPAC4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)c(C(C)C)c1
InChIInChI=1S/C29H33NO4S/c1-18(2)22-15-24(19(3)4)28(25(16-22)20(5)6)35(33,34)30-26-10-8-7-9-21(26)17-27(30)29(32)13-11-23(31)12-14-29/h7-20,32H,1-6H3
InChIKeyAHYUVLVIKDTEAB-UHFFFAOYSA-N
MW491.65 g/mol
LogP6.13
Rot. Bonds6

About 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one

4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (PubChem CID 10028584) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
PubChem CID10028584
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Name4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)c(C(C)C)c1
InChIInChI=1S/C29H33NO4S/c1-18(2)22-15-24(19(3)4)28(25(16-22)20(5)6)35(33,34)30-26-10-8-7-9-21(26)17-27(30)29(32)13-11-23(31)12-14-29/h7-20,32H,1-6H3
InChIKeyAHYUVLVIKDTEAB-UHFFFAOYSA-N
XLogP6.13
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (CID 10028584) is 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)c(C(C)C)c1.
What is the InChIKey of 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The InChIKey is AHYUVLVIKDTEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-18(2)22-15-24(19(3)4)28(25(16-22)20(5)6)35(33,34)30-26-10-8-7-9-21(26)17-27(30)29(32)13-11-23(31)12-14-29/h7-20,32H,1-6H3.
What are the key properties of 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one has a molecular weight of 491.65 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10028584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).