[2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

C46H47F2N3O7S2 — CID 91534448

IUPAC[2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2ccccc2S(=O)(=O)C2CCCC2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCCC2)c2cc(F)ccc21
InChIInChI=1S/C46H47F2N3O7S2/c1-30-37(24-32-12-4-8-16-43(32)59(54,55)36-14-6-7-15-36)39-26-34(47)18-20-41(39)50(30)28-45(52)58-46(53)29-51-31(2)38(40-27-35(48)19-21-42(40)51)25-33-13-5-9-17-44(33)60(56,57)49-22-10-3-11-23-49/h4-5,8-9,12-13,16-21,26-27,36H,3,6-7,10-11,14-15,22-25,28-29H2,1-2H3
InChIKeyFSDYBLBBLKMGTJ-UHFFFAOYSA-N
MW856.03 g/mol
LogP8.33
Rot. Bonds12

About [2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

[2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 91534448) has the molecular formula C46H47F2N3O7S2 and a molecular weight of 856.03 g/mol. Its IUPAC name is [2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Name[2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID91534448
Molecular FormulaC46H47F2N3O7S2
Molecular Weight856.03 g/mol
Exact Mass855.28
IUPAC Name[2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2ccccc2S(=O)(=O)C2CCCC2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCCC2)c2cc(F)ccc21
InChIInChI=1S/C46H47F2N3O7S2/c1-30-37(24-32-12-4-8-16-43(32)59(54,55)36-14-6-7-15-36)39-26-34(47)18-20-41(39)50(30)28-45(52)58-46(53)29-51-31(2)38(40-27-35(48)19-21-42(40)51)25-33-13-5-9-17-44(33)60(56,57)49-22-10-3-11-23-49/h4-5,8-9,12-13,16-21,26-27,36H,3,6-7,10-11,14-15,22-25,28-29H2,1-2H3
InChIKeyFSDYBLBBLKMGTJ-UHFFFAOYSA-N
XLogP8.33
TPSA124.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.03
LogP ≤ 58.33
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-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of [2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 91534448) is [2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for [2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for [2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is Cc1c(Cc2ccccc2S(=O)(=O)C2CCCC2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCCCC2)c2cc(F)ccc21.
What is the InChIKey of [2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is FSDYBLBBLKMGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F2N3O7S2/c1-30-37(24-32-12-4-8-16-43(32)59(54,55)36-14-6-7-15-36)39-26-34(47)18-20-41(39)50(30)28-45(52)58-46(53)29-51-31(2)38(40-27-35(48)19-21-42(40)51)25-33-13-5-9-17-44(33)60(56,57)49-22-10-3-11-23-49/h4-5,8-9,12-13,16-21,26-27,36H,3,6-7,10-11,14-15,22-25,28-29H2,1-2H3.
What are the key properties of [2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
[2-[5-fluoro-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 856.03 g/mol, XLogP of 8.33, 12 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-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[(2-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 91534448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).