[2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate

C45H48F2N2O7S2 — CID 91300056

IUPAC[2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate
SMILESCCCCCS(=O)(=O)c1ccccc1Cc1c(C)n(CC(=O)OC(=O)Cn2c(C)c(Cc3ccccc3S(=O)(=O)CC(C)C)c3cc(F)ccc32)c2ccc(F)cc12
InChIInChI=1S/C45H48F2N2O7S2/c1-6-7-12-21-57(52,53)42-15-10-8-13-32(42)22-36-30(4)48(40-19-17-34(46)24-38(36)40)26-44(50)56-45(51)27-49-31(5)37(39-25-35(47)18-20-41(39)49)23-33-14-9-11-16-43(33)58(54,55)28-29(2)3/h8-11,13-20,24-25,29H,6-7,12,21-23,26-28H2,1-5H3
InChIKeyPBESVJVINOCNBJ-UHFFFAOYSA-N
MW831.02 g/mol
LogP8.84
Rot. Bonds16

About [2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate

[2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate (PubChem CID 91300056) has the molecular formula C45H48F2N2O7S2 and a molecular weight of 831.02 g/mol. Its IUPAC name is [2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Name[2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate
PubChem CID91300056
Molecular FormulaC45H48F2N2O7S2
Molecular Weight831.02 g/mol
Exact Mass830.29
IUPAC Name[2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate
SMILESCCCCCS(=O)(=O)c1ccccc1Cc1c(C)n(CC(=O)OC(=O)Cn2c(C)c(Cc3ccccc3S(=O)(=O)CC(C)C)c3cc(F)ccc32)c2ccc(F)cc12
InChIInChI=1S/C45H48F2N2O7S2/c1-6-7-12-21-57(52,53)42-15-10-8-13-32(42)22-36-30(4)48(40-19-17-34(46)24-38(36)40)26-44(50)56-45(51)27-49-31(5)37(39-25-35(47)18-20-41(39)49)23-33-14-9-11-16-43(33)58(54,55)28-29(2)3/h8-11,13-20,24-25,29H,6-7,12,21-23,26-28H2,1-5H3
InChIKeyPBESVJVINOCNBJ-UHFFFAOYSA-N
XLogP8.84
TPSA121.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.02
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate?
The IUPAC name of [2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate (CID 91300056) is [2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate.
What is the SMILES notation for [2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate?
The canonical SMILES for [2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate is CCCCCS(=O)(=O)c1ccccc1Cc1c(C)n(CC(=O)OC(=O)Cn2c(C)c(Cc3ccccc3S(=O)(=O)CC(C)C)c3cc(F)ccc32)c2ccc(F)cc12.
What is the InChIKey of [2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate?
The InChIKey is PBESVJVINOCNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N2O7S2/c1-6-7-12-21-57(52,53)42-15-10-8-13-32(42)22-36-30(4)48(40-19-17-34(46)24-38(36)40)26-44(50)56-45(51)27-49-31(5)37(39-25-35(47)18-20-41(39)49)23-33-14-9-11-16-43(33)58(54,55)28-29(2)3/h8-11,13-20,24-25,29H,6-7,12,21-23,26-28H2,1-5H3.
What are the key properties of [2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate?
[2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate has a molecular weight of 831.02 g/mol, XLogP of 8.84, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-fluoro-2-methyl-3-[[2-(2-methylpropylsulfonyl)phenyl]methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(2-pentylsulfonylphenyl)methyl]indol-1-yl]acetate is sourced from PubChem (CID 91300056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).