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

C32H39NO7S — CID 102517578

IUPAC1-[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
SMILESCc1ccc(S(=O)(=O)n2c(CCC(=O)C(C)(C)C)c(C(=O)CCC(=O)C(C)(C)C)c3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C32H39NO7S/c1-20-8-10-21(11-9-20)41(37,38)33-23(12-14-28(35)31(2,3)4)30(25(34)13-15-29(36)32(5,6)7)22-18-26-27(19-24(22)33)40-17-16-39-26/h8-11,18-19H,12-17H2,1-7H3
InChIKeyOVAVKPVFJJECHR-UHFFFAOYSA-N
MW581.73 g/mol
LogP6.08
Rot. Bonds9

About 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

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 (PubChem CID 102517578) has the molecular formula C32H39NO7S and a molecular weight of 581.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID102517578
Molecular FormulaC32H39NO7S
Molecular Weight581.73 g/mol
Exact Mass581.24
IUPAC Name1-[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
SMILESCc1ccc(S(=O)(=O)n2c(CCC(=O)C(C)(C)C)c(C(=O)CCC(=O)C(C)(C)C)c3cc4c(cc32)OCCO4)cc1
InChIInChI=1S/C32H39NO7S/c1-20-8-10-21(11-9-20)41(37,38)33-23(12-14-28(35)31(2,3)4)30(25(34)13-15-29(36)32(5,6)7)22-18-26-27(19-24(22)33)40-17-16-39-26/h8-11,18-19H,12-17H2,1-7H3
InChIKeyOVAVKPVFJJECHR-UHFFFAOYSA-N
XLogP6.08
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one
CID 102150027
1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one
CID 101451800
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone
CID 2738487
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(4-methylphenyl)methyl]acetamide
CID 112992292
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
3-acetyl-5-chloro-N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 11553523
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one
CID 73057636
N-[2-methyl-1-(4-methylphenyl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110601733
5-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pentan-2-one
CID 161490684
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110811075
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2c(CCC(=O)C(C)(C)C)c(C(=O)CCC(=O)C(C)(C)C)c3cc4c(cc32)OCCO4)cc1.
What is the InChIKey of 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?
The InChIKey is OVAVKPVFJJECHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO7S/c1-20-8-10-21(11-9-20)41(37,38)33-23(12-14-28(35)31(2,3)4)30(25(34)13-15-29(36)32(5,6)7)22-18-26-27(19-24(22)33)40-17-16-39-26/h8-11,18-19H,12-17H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 581.73 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102517578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).