(E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one

C27H25NO4S — CID 167598858

IUPAC(E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one
SMILESCOc1ccc2[nH]cc(C(=O)C[C@H](/C=C/S(=O)(=O)c3ccccc3)Cc3ccccc3)c2c1
InChIInChI=1S/C27H25NO4S/c1-32-22-12-13-26-24(18-22)25(19-28-26)27(29)17-21(16-20-8-4-2-5-9-20)14-15-33(30,31)23-10-6-3-7-11-23/h2-15,18-19,21,28H,16-17H2,1H3/b15-14+/t21-/m1/s1
InChIKeyJLIWOKIRHSITIT-IBUXMESJSA-N
MW459.57 g/mol
LogP5.60
Rot. Bonds9

About (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one

(E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one (PubChem CID 167598858) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name(E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one
PubChem CID167598858
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name(E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one
SMILESCOc1ccc2[nH]cc(C(=O)C[C@H](/C=C/S(=O)(=O)c3ccccc3)Cc3ccccc3)c2c1
InChIInChI=1S/C27H25NO4S/c1-32-22-12-13-26-24(18-22)25(19-28-26)27(29)17-21(16-20-8-4-2-5-9-20)14-15-33(30,31)23-10-6-3-7-11-23/h2-15,18-19,21,28H,16-17H2,1H3/b15-14+/t21-/m1/s1
InChIKeyJLIWOKIRHSITIT-IBUXMESJSA-N
XLogP5.60
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ketone, indol-3-yl p-methoxyphenyl (6CI,8CI)
CID 211017
5-Methoxyindole-3-carbaldehyde
CID 82758
5-(phenylmethoxy)-1H-indole-3-carbaldehyde
CID 81398
Mosnodenvir
CID 133083036
5-methoxy-3-[N-(4-(4-fluoro-phenyl)-4-oxo-butyl)-1,2,5,6-tetrahydro-pyridin-3-ylmethyl]-1H-indole
CID 9866050
2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-acetamide
CID 14626857
(+)-2-(4-Chloro-2-methoxyphenyl)-2-((3-methoxy-5-(methylsulfonyl)phenyl)amino)-1-(5-(trifluoromethoxy)-1H-indol-3-yl)ethan-1-one
CID 122697854
2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanone
CID 179552
(E)-3-(5-methoxy-1H-indol-3-yl)-1-phenylprop-2-en-1-one
CID 5917598
1-(5-Methoxy-1h-indol-3-yl)-2-(piperidin-1-yl)ethanone
CID 44827
N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)biphenyl-4-carboxamide
CID 7354608
2-(5-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 11024224

Frequently Asked Questions

What is the IUPAC name of (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one?
The IUPAC name of (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one (CID 167598858) is (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one.
What is the SMILES notation for (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one?
The canonical SMILES for (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one is COc1ccc2[nH]cc(C(=O)C[C@H](/C=C/S(=O)(=O)c3ccccc3)Cc3ccccc3)c2c1.
What is the InChIKey of (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one?
The InChIKey is JLIWOKIRHSITIT-IBUXMESJSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-32-22-12-13-26-24(18-22)25(19-28-26)27(29)17-21(16-20-8-4-2-5-9-20)14-15-33(30,31)23-10-6-3-7-11-23/h2-15,18-19,21,28H,16-17H2,1H3/b15-14+/t21-/m1/s1.
What are the key properties of (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one?
(E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one has a molecular weight of 459.57 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-5-(benzenesulfonyl)-3-benzyl-1-(5-methoxy-1H-indol-3-yl)pent-4-en-1-one is sourced from PubChem (CID 167598858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).