[2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

C45H44F2N2O7S2 — CID 91352194

IUPAC[2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2ccc(S(=O)(=O)C3CCCC3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCC2)c2cc(F)ccc21
InChIInChI=1S/C45H44F2N2O7S2/c1-28-37(22-30-14-18-36(19-15-30)57(52,53)34-9-4-5-10-34)39-24-32(46)16-20-41(39)48(28)26-44(50)56-45(51)27-49-29(2)38(40-25-33(47)17-21-42(40)49)23-31-8-3-6-13-43(31)58(54,55)35-11-7-12-35/h3,6,8,13-21,24-25,34-35H,4-5,7,9-12,22-23,26-27H2,1-2H3
InChIKeyDEJMTKOCGMNRNR-UHFFFAOYSA-N
MW826.98 g/mol
LogP8.49
Rot. Bonds12

About [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

[2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 91352194) has the molecular formula C45H44F2N2O7S2 and a molecular weight of 826.98 g/mol. Its IUPAC name is [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Name[2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID91352194
Molecular FormulaC45H44F2N2O7S2
Molecular Weight826.98 g/mol
Exact Mass826.26
IUPAC Name[2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2ccc(S(=O)(=O)C3CCCC3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCC2)c2cc(F)ccc21
InChIInChI=1S/C45H44F2N2O7S2/c1-28-37(22-30-14-18-36(19-15-30)57(52,53)34-9-4-5-10-34)39-24-32(46)16-20-41(39)48(28)26-44(50)56-45(51)27-49-29(2)38(40-25-33(47)17-21-42(40)49)23-31-8-3-6-13-43(31)58(54,55)35-11-7-12-35/h3,6,8,13-21,24-25,34-35H,4-5,7,9-12,22-23,26-27H2,1-2H3
InChIKeyDEJMTKOCGMNRNR-UHFFFAOYSA-N
XLogP8.49
TPSA121.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 91352194) is [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is Cc1c(Cc2ccc(S(=O)(=O)C3CCCC3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCC2)c2cc(F)ccc21.
What is the InChIKey of [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is DEJMTKOCGMNRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2N2O7S2/c1-28-37(22-30-14-18-36(19-15-30)57(52,53)34-9-4-5-10-34)39-24-32(46)16-20-41(39)48(28)26-44(50)56-45(51)27-49-29(2)38(40-25-33(47)17-21-42(40)49)23-31-8-3-6-13-43(31)58(54,55)35-11-7-12-35/h3,6,8,13-21,24-25,34-35H,4-5,7,9-12,22-23,26-27H2,1-2H3.
What are the key properties of [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
[2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 826.98 g/mol, XLogP of 8.49, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2-cyclobutylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 91352194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).