[2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate

C43H36F2N2O5S — CID 91364432

IUPAC[2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate
SMILESCc1c(Cc2ccc(-c3ccccc3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc21
InChIInChI=1S/C43H36F2N2O5S/c1-27-36(21-29-9-13-32(14-10-29)31-7-5-4-6-8-31)38-23-33(44)15-19-40(38)46(27)25-42(48)52-43(49)26-47-28(2)37(39-24-34(45)16-20-41(39)47)22-30-11-17-35(18-12-30)53(3,50)51/h4-20,23-24H,21-22,25-26H2,1-3H3
InChIKeyQAFZJNQQGFQPDF-UHFFFAOYSA-N
MW730.83 g/mol
LogP8.51
Rot. Bonds10

About [2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate

[2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate (PubChem CID 91364432) has the molecular formula C43H36F2N2O5S and a molecular weight of 730.83 g/mol. Its IUPAC name is [2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Name[2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate
PubChem CID91364432
Molecular FormulaC43H36F2N2O5S
Molecular Weight730.83 g/mol
Exact Mass730.23
IUPAC Name[2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate
SMILESCc1c(Cc2ccc(-c3ccccc3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc21
InChIInChI=1S/C43H36F2N2O5S/c1-27-36(21-29-9-13-32(14-10-29)31-7-5-4-6-8-31)38-23-33(44)15-19-40(38)46(27)25-42(48)52-43(49)26-47-28(2)37(39-24-34(45)16-20-41(39)47)22-30-11-17-35(18-12-30)53(3,50)51/h4-20,23-24H,21-22,25-26H2,1-3H3
InChIKeyQAFZJNQQGFQPDF-UHFFFAOYSA-N
XLogP8.51
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.83
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate?
The IUPAC name of [2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate (CID 91364432) is [2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate.
What is the SMILES notation for [2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate?
The canonical SMILES for [2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate is Cc1c(Cc2ccc(-c3ccccc3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc21.
What is the InChIKey of [2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate?
The InChIKey is QAFZJNQQGFQPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F2N2O5S/c1-27-36(21-29-9-13-32(14-10-29)31-7-5-4-6-8-31)38-23-33(44)15-19-40(38)46(27)25-42(48)52-43(49)26-47-28(2)37(39-24-34(45)16-20-41(39)47)22-30-11-17-35(18-12-30)53(3,50)51/h4-20,23-24H,21-22,25-26H2,1-3H3.
What are the key properties of [2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate?
[2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate has a molecular weight of 730.83 g/mol, XLogP of 8.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[(4-phenylphenyl)methyl]indol-1-yl]acetate is sourced from PubChem (CID 91364432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).