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

C49H45F3N2O7S2 — CID 91220926

IUPAC[2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2ccc(S(=O)(=O)Cc3ccc(F)cc3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21
InChIInChI=1S/C49H45F3N2O7S2/c1-31-41(24-33-14-20-39(21-15-33)62(57,58)30-34-12-16-36(50)17-13-34)43-26-37(51)18-22-45(43)53(31)28-48(55)61-49(56)29-54-32(2)42(44-27-38(52)19-23-46(44)54)25-35-8-6-7-11-47(35)63(59,60)40-9-4-3-5-10-40/h6-8,11-23,26-27,40H,3-5,9-10,24-25,28-30H2,1-2H3
InChIKeyPBLCOQJURHVJIG-UHFFFAOYSA-N
MW895.03 g/mol
LogP9.66
Rot. Bonds13

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

[2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate (PubChem CID 91220926) has the molecular formula C49H45F3N2O7S2 and a molecular weight of 895.03 g/mol. Its IUPAC name is [2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Name[2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate
PubChem CID91220926
Molecular FormulaC49H45F3N2O7S2
Molecular Weight895.03 g/mol
Exact Mass894.26
IUPAC Name[2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate
SMILESCc1c(Cc2ccc(S(=O)(=O)Cc3ccc(F)cc3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21
InChIInChI=1S/C49H45F3N2O7S2/c1-31-41(24-33-14-20-39(21-15-33)62(57,58)30-34-12-16-36(50)17-13-34)43-26-37(51)18-22-45(43)53(31)28-48(55)61-49(56)29-54-32(2)42(44-27-38(52)19-23-46(44)54)25-35-8-6-7-11-47(35)63(59,60)40-9-4-3-5-10-40/h6-8,11-23,26-27,40H,3-5,9-10,24-25,28-30H2,1-2H3
InChIKeyPBLCOQJURHVJIG-UHFFFAOYSA-N
XLogP9.66
TPSA121.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.03
LogP ≤ 59.66
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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Related Compounds

2-[5-Fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid
CID 11176300
[3-(2-Benzenesulfonylbenzyl)-5-fluoro-2-methylindol-1-yl]acetic acid
CID 23725171
Ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetate
CID 24937092
US10800765, Example 60
CID 138662304
US10800765, Example 73
CID 138662309
US10800765, Example 15
CID 138662317
US10800765, Example 1
CID 138662320
US10800765, Example 44
CID 138662338
US10800765, Example 2
CID 138662373
US10800765, Example 12
CID 138662374
US10800765, Example 62
CID 138662408
US10800765, Example 45
CID 138662409

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of [2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate (CID 91220926) is [2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for [2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for [2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate is Cc1c(Cc2ccc(S(=O)(=O)Cc3ccc(F)cc3)cc2)c2cc(F)ccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21.
What is the InChIKey of [2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate?
The InChIKey is PBLCOQJURHVJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45F3N2O7S2/c1-31-41(24-33-14-20-39(21-15-33)62(57,58)30-34-12-16-36(50)17-13-34)43-26-37(51)18-22-45(43)53(31)28-48(55)61-49(56)29-54-32(2)42(44-27-38(52)19-23-46(44)54)25-35-8-6-7-11-47(35)63(59,60)40-9-4-3-5-10-40/h6-8,11-23,26-27,40H,3-5,9-10,24-25,28-30H2,1-2H3.
What are the key properties of [2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate?
[2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 895.03 g/mol, XLogP of 9.66, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2-cyclohexylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-3-[[4-[(4-fluorophenyl)methylsulfonyl]phenyl]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 91220926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).