1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one

C30H35NO4S — CID 101451800

IUPAC1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one
SMILESCc1ccc(S(=O)(=O)n2c(CCC(=O)C(C)(C)C)c(-c3ccc(C(C)(C)C)o3)c3ccccc32)cc1
InChIInChI=1S/C30H35NO4S/c1-20-12-14-21(15-13-20)36(33,34)31-23-11-9-8-10-22(23)28(24(31)16-18-26(32)29(2,3)4)25-17-19-27(35-25)30(5,6)7/h8-15,17,19H,16,18H2,1-7H3
InChIKeyUXSJHBZHMGNQIR-UHFFFAOYSA-N
MW505.68 g/mol
LogP7.29
Rot. Bonds6

About 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one

1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one (PubChem CID 101451800) has the molecular formula C30H35NO4S and a molecular weight of 505.68 g/mol. Its IUPAC name is 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one
PubChem CID101451800
Molecular FormulaC30H35NO4S
Molecular Weight505.68 g/mol
Exact Mass505.23
IUPAC Name1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one
SMILESCc1ccc(S(=O)(=O)n2c(CCC(=O)C(C)(C)C)c(-c3ccc(C(C)(C)C)o3)c3ccccc32)cc1
InChIInChI=1S/C30H35NO4S/c1-20-12-14-21(15-13-20)36(33,34)31-23-11-9-8-10-22(23)28(24(31)16-18-26(32)29(2,3)4)25-17-19-27(35-25)30(5,6)7/h8-15,17,19H,16,18H2,1-7H3
InChIKeyUXSJHBZHMGNQIR-UHFFFAOYSA-N
XLogP7.29
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one
CID 102150027
3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one
CID 73057636
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-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 138983524
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
tert-butyl 9-(4-methylphenyl)sulfonylfuro[2,3-b]carbazole-2-carboxylate
CID 50936709
N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate
CID 50936648

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one (CID 101451800) is 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one is Cc1ccc(S(=O)(=O)n2c(CCC(=O)C(C)(C)C)c(-c3ccc(C(C)(C)C)o3)c3ccccc32)cc1.
What is the InChIKey of 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one?
The InChIKey is UXSJHBZHMGNQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4S/c1-20-12-14-21(15-13-20)36(33,34)31-23-11-9-8-10-22(23)28(24(31)16-18-26(32)29(2,3)4)25-17-19-27(35-25)30(5,6)7/h8-15,17,19H,16,18H2,1-7H3.
What are the key properties of 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one?
1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one has a molecular weight of 505.68 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 101451800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).