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

C47H48F2N2O7S2 — CID 91430729

IUPAC[2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2ccc(S(=O)(=O)C3CCCCC3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)C3CCCC3)cc2)c2cc(F)ccc21
InChIInChI=1S/C47H48F2N2O7S2/c1-30-40(24-32-12-18-38(19-13-32)59(54,55)36-8-4-3-5-9-36)42-26-34(48)16-22-44(42)50(30)28-46(52)58-47(53)29-51-31(2)41(43-27-35(49)17-23-45(43)51)25-33-14-20-39(21-15-33)60(56,57)37-10-6-7-11-37/h12-23,26-27,36-37H,3-11,24-25,28-29H2,1-2H3
InChIKeyXNKNPEHXZLXJQQ-UHFFFAOYSA-N
MW855.04 g/mol
LogP9.27
Rot. Bonds12

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

[2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 91430729) has the molecular formula C47H48F2N2O7S2 and a molecular weight of 855.04 g/mol. Its IUPAC name is [2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Name[2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID91430729
Molecular FormulaC47H48F2N2O7S2
Molecular Weight855.04 g/mol
Exact Mass854.29
IUPAC Name[2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2ccc(S(=O)(=O)C3CCCCC3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)C3CCCC3)cc2)c2cc(F)ccc21
InChIInChI=1S/C47H48F2N2O7S2/c1-30-40(24-32-12-18-38(19-13-32)59(54,55)36-8-4-3-5-9-36)42-26-34(48)16-22-44(42)50(30)28-46(52)58-47(53)29-51-31(2)41(43-27-35(49)17-23-45(43)51)25-33-14-20-39(21-15-33)60(56,57)37-10-6-7-11-37/h12-23,26-27,36-37H,3-11,24-25,28-29H2,1-2H3
InChIKeyXNKNPEHXZLXJQQ-UHFFFAOYSA-N
XLogP9.27
TPSA121.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.04
LogP ≤ 59.27
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-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of [2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 91430729) is [2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for [2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for [2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is Cc1c(Cc2ccc(S(=O)(=O)C3CCCCC3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)C3CCCC3)cc2)c2cc(F)ccc21.
What is the InChIKey of [2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is XNKNPEHXZLXJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2N2O7S2/c1-30-40(24-32-12-18-38(19-13-32)59(54,55)36-8-4-3-5-9-36)42-26-34(48)16-22-44(42)50(30)28-46(52)58-47(53)29-51-31(2)41(43-27-35(49)17-23-45(43)51)25-33-14-20-39(21-15-33)60(56,57)37-10-6-7-11-37/h12-23,26-27,36-37H,3-11,24-25,28-29H2,1-2H3.
What are the key properties of [2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?
[2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 855.04 g/mol, XLogP of 9.27, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(4-cyclopentylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[3-[(4-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 91430729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).