2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C28H27NO6S — CID 139703317

IUPAC2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(C)=Cc2ccc3ccn(S(=O)(=O)c4ccc(C)cc4)c3c2)cc(OC)c1OC
InChIInChI=1S/C28H27NO6S/c1-18-6-10-23(11-7-18)36(31,32)29-13-12-21-9-8-20(15-24(21)29)14-19(2)27(30)22-16-25(33-3)28(35-5)26(17-22)34-4/h6-17H,1-5H3
InChIKeyVABBNPYLRSJTRG-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.50
Rot. Bonds8

About 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 139703317) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID139703317
Molecular FormulaC28H27NO6S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Name2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(C)=Cc2ccc3ccn(S(=O)(=O)c4ccc(C)cc4)c3c2)cc(OC)c1OC
InChIInChI=1S/C28H27NO6S/c1-18-6-10-23(11-7-18)36(31,32)29-13-12-21-9-8-20(15-24(21)29)14-19(2)27(30)22-16-25(33-3)28(35-5)26(17-22)34-4/h6-17H,1-5H3
InChIKeyVABBNPYLRSJTRG-UHFFFAOYSA-N
XLogP5.50
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(4-methylphenyl)sulfonylindol-6-yl]prop-2-en-1-ol
CID 122703575
1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
(E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol
CID 11121404
4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
CID 67337489
4-(4-fluorophenyl)-2-[(E)-2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
CID 67337484
2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 175985192
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
1-(benzenesulfonyl)indole-6-carbaldehyde
CID 10731848
3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 52941734
6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole
CID 14882501
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylindol-4-yl]methanone
CID 14880458
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one
CID 85330817

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 139703317) is 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)C(C)=Cc2ccc3ccn(S(=O)(=O)c4ccc(C)cc4)c3c2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is VABBNPYLRSJTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-18-6-10-23(11-7-18)36(31,32)29-13-12-21-9-8-20(15-24(21)29)14-19(2)27(30)22-16-25(33-3)28(35-5)26(17-22)34-4/h6-17H,1-5H3.
What are the key properties of 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 505.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139703317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).