[2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate

C31H31NO4S — CID 122386931

IUPAC[2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate
SMILESCCCCC1=C(OC(C)=O)c2c(c3ccccc3n2S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C31H31NO4S/c1-5-6-9-26-28(23-16-12-20(2)13-17-23)29-25-10-7-8-11-27(25)32(30(29)31(26)36-22(4)33)37(34,35)24-18-14-21(3)15-19-24/h7-8,10-19,28H,5-6,9H2,1-4H3
InChIKeyYAUQEVLJAWUFCJ-UHFFFAOYSA-N
MW513.66 g/mol
LogP7.11
Rot. Bonds7

About [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate

[2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate (PubChem CID 122386931) has the molecular formula C31H31NO4S and a molecular weight of 513.66 g/mol. Its IUPAC name is [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate.

Molecular Properties

Compound Name[2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate
PubChem CID122386931
Molecular FormulaC31H31NO4S
Molecular Weight513.66 g/mol
Exact Mass513.20
IUPAC Name[2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate
SMILESCCCCC1=C(OC(C)=O)c2c(c3ccccc3n2S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C31H31NO4S/c1-5-6-9-26-28(23-16-12-20(2)13-17-23)29-25-10-7-8-11-27(25)32(30(29)31(26)36-22(4)33)37(34,35)24-18-14-21(3)15-19-24/h7-8,10-19,28H,5-6,9H2,1-4H3
InChIKeyYAUQEVLJAWUFCJ-UHFFFAOYSA-N
XLogP7.11
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591
N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one
CID 132575549
ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
3-butyl-1-(4-methylphenyl)sulfonylquinolin-2-one
CID 162411610
1-(4-methylphenyl)sulfonyl-3-pentanoylbenzimidazol-2-one
CID 7226489
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251

Frequently Asked Questions

What is the IUPAC name of [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate?
The IUPAC name of [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate (CID 122386931) is [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate.
What is the SMILES notation for [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate?
The canonical SMILES for [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate is CCCCC1=C(OC(C)=O)c2c(c3ccccc3n2S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C)cc1.
What is the InChIKey of [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate?
The InChIKey is YAUQEVLJAWUFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4S/c1-5-6-9-26-28(23-16-12-20(2)13-17-23)29-25-10-7-8-11-27(25)32(30(29)31(26)36-22(4)33)37(34,35)24-18-14-21(3)15-19-24/h7-8,10-19,28H,5-6,9H2,1-4H3.
What are the key properties of [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate?
[2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate has a molecular weight of 513.66 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate is sourced from PubChem (CID 122386931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).