[2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

C50H41F3N2O7S2 — CID 90697167

IUPAC[2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2cccc(S(=O)(=O)Cc3ccccc3)c2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2cccc(S(=O)(=O)Cc3ccc(F)cc3)c2)c2cc(F)ccc21
InChIInChI=1S/C50H41F3N2O7S2/c1-32-43(24-36-10-6-12-41(22-36)63(58,59)30-34-8-4-3-5-9-34)45-26-39(52)18-20-47(45)54(32)28-49(56)62-50(57)29-55-33(2)44(46-27-40(53)19-21-48(46)55)25-37-11-7-13-42(23-37)64(60,61)31-35-14-16-38(51)17-15-35/h3-23,26-27H,24-25,28-31H2,1-2H3
InChIKeyOTHCEMVBSHBCLA-UHFFFAOYSA-N
MW903.01 g/mol
LogP9.53
Rot. Bonds14

About [2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

[2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 90697167) has the molecular formula C50H41F3N2O7S2 and a molecular weight of 903.01 g/mol. Its IUPAC name is [2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Name[2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID90697167
Molecular FormulaC50H41F3N2O7S2
Molecular Weight903.01 g/mol
Exact Mass902.23
IUPAC Name[2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2cccc(S(=O)(=O)Cc3ccccc3)c2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2cccc(S(=O)(=O)Cc3ccc(F)cc3)c2)c2cc(F)ccc21
InChIInChI=1S/C50H41F3N2O7S2/c1-32-43(24-36-10-6-12-41(22-36)63(58,59)30-34-8-4-3-5-9-34)45-26-39(52)18-20-47(45)54(32)28-49(56)62-50(57)29-55-33(2)44(46-27-40(53)19-21-48(46)55)25-37-11-7-13-42(23-37)64(60,61)31-35-14-16-38(51)17-15-35/h3-23,26-27H,24-25,28-31H2,1-2H3
InChIKeyOTHCEMVBSHBCLA-UHFFFAOYSA-N
XLogP9.53
TPSA121.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.01
LogP ≤ 59.53
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-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of [2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 90697167) is [2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for [2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for [2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is Cc1c(Cc2cccc(S(=O)(=O)Cc3ccccc3)c2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2cccc(S(=O)(=O)Cc3ccc(F)cc3)c2)c2cc(F)ccc21.
What is the InChIKey of [2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is OTHCEMVBSHBCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F3N2O7S2/c1-32-43(24-36-10-6-12-41(22-36)63(58,59)30-34-8-4-3-5-9-34)45-26-39(52)18-20-47(45)54(32)28-49(56)62-50(57)29-55-33(2)44(46-27-40(53)19-21-48(46)55)25-37-11-7-13-42(23-37)64(60,61)31-35-14-16-38(51)17-15-35/h3-23,26-27H,24-25,28-31H2,1-2H3.
What are the key properties of [2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
[2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 903.01 g/mol, XLogP of 9.53, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-fluoro-3-[[3-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetyl] 2-[3-[(3-benzylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 90697167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).