1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one

C30H33NO5S — CID 102150027

IUPAC1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one
SMILESCOc1cc2c(-c3ccccc3)c(CCC(=O)C(C)(C)C)n(S(=O)(=O)c3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C30H33NO5S/c1-20-12-14-22(15-13-20)37(33,34)31-24(16-17-28(32)30(2,3)4)29(21-10-8-7-9-11-21)23-18-26(35-5)27(36-6)19-25(23)31/h7-15,18-19H,16-17H2,1-6H3
InChIKeyXKKDWQDJMQVOMR-UHFFFAOYSA-N
MW519.66 g/mol
LogP6.42
Rot. Bonds8

About 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one

1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one (PubChem CID 102150027) has the molecular formula C30H33NO5S and a molecular weight of 519.66 g/mol. Its IUPAC name is 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one
PubChem CID102150027
Molecular FormulaC30H33NO5S
Molecular Weight519.66 g/mol
Exact Mass519.21
IUPAC Name1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one
SMILESCOc1cc2c(-c3ccccc3)c(CCC(=O)C(C)(C)C)n(S(=O)(=O)c3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C30H33NO5S/c1-20-12-14-22(15-13-20)37(33,34)31-24(16-17-28(32)30(2,3)4)29(21-10-8-7-9-11-21)23-18-26(35-5)27(36-6)19-25(23)31/h7-15,18-19H,16-17H2,1-6H3
InChIKeyXKKDWQDJMQVOMR-UHFFFAOYSA-N
XLogP6.42
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one
CID 101451800
3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one
CID 73057636
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide
CID 122223809
1-[7-(4,4-dimethyl-3-oxopentyl)-6-(4-methylphenyl)sulfonyl-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]-5,5-dimethylhexane-1,4-dione
CID 102517578
[1-(benzenesulfonyl)-3-(4-fluorophenyl)-5-methoxyindol-2-yl]methanol
CID 142660213
5-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole-2-carbaldehyde
CID 54751837
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole
CID 175784563
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
CID 162695262
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one (CID 102150027) is 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one is COc1cc2c(-c3ccccc3)c(CCC(=O)C(C)(C)C)n(S(=O)(=O)c3ccc(C)cc3)c2cc1OC.
What is the InChIKey of 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one?
The InChIKey is XKKDWQDJMQVOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5S/c1-20-12-14-22(15-13-20)37(33,34)31-24(16-17-28(32)30(2,3)4)29(21-10-8-7-9-11-21)23-18-26(35-5)27(36-6)19-25(23)31/h7-15,18-19H,16-17H2,1-6H3.
What are the key properties of 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one?
1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one has a molecular weight of 519.66 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 102150027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).