[2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate

C47H39F2N3O6S — CID 91338552

IUPAC[2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate
SMILESCc1ccc(Oc2ncccc2Cc2c(C)n(CC(=O)OC(=O)Cn3c(C)c(Cc4cc5ccccc5cc4S(C)(=O)=O)c4cc(F)ccc43)c3ccc(F)cc23)cc1
InChIInChI=1S/C47H39F2N3O6S/c1-28-11-15-37(16-12-28)57-47-33(10-7-19-50-47)21-38-29(2)51(42-17-13-35(48)24-40(38)42)26-45(53)58-46(54)27-52-30(3)39(41-25-36(49)14-18-43(41)52)22-34-20-31-8-5-6-9-32(31)23-44(34)59(4,55)56/h5-20,23-25H,21-22,26-27H2,1-4H3
InChIKeyQHTFITPDCBFBQN-UHFFFAOYSA-N
MW811.91 g/mol
LogP9.50
Rot. Bonds11

About [2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate

[2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate (PubChem CID 91338552) has the molecular formula C47H39F2N3O6S and a molecular weight of 811.91 g/mol. Its IUPAC name is [2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Name[2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate
PubChem CID91338552
Molecular FormulaC47H39F2N3O6S
Molecular Weight811.91 g/mol
Exact Mass811.25
IUPAC Name[2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate
SMILESCc1ccc(Oc2ncccc2Cc2c(C)n(CC(=O)OC(=O)Cn3c(C)c(Cc4cc5ccccc5cc4S(C)(=O)=O)c4cc(F)ccc43)c3ccc(F)cc23)cc1
InChIInChI=1S/C47H39F2N3O6S/c1-28-11-15-37(16-12-28)57-47-33(10-7-19-50-47)21-38-29(2)51(42-17-13-35(48)24-40(38)42)26-45(53)58-46(54)27-52-30(3)39(41-25-36(49)14-18-43(41)52)22-34-20-31-8-5-6-9-32(31)23-44(34)59(4,55)56/h5-20,23-25H,21-22,26-27H2,1-4H3
InChIKeyQHTFITPDCBFBQN-UHFFFAOYSA-N
XLogP9.50
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.91
LogP ≤ 59.50
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-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate?
The IUPAC name of [2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate (CID 91338552) is [2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate.
What is the SMILES notation for [2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate?
The canonical SMILES for [2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate is Cc1ccc(Oc2ncccc2Cc2c(C)n(CC(=O)OC(=O)Cn3c(C)c(Cc4cc5ccccc5cc4S(C)(=O)=O)c4cc(F)ccc43)c3ccc(F)cc23)cc1.
What is the InChIKey of [2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate?
The InChIKey is QHTFITPDCBFBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39F2N3O6S/c1-28-11-15-37(16-12-28)57-47-33(10-7-19-50-47)21-38-29(2)51(42-17-13-35(48)24-40(38)42)26-45(53)58-46(54)27-52-30(3)39(41-25-36(49)14-18-43(41)52)22-34-20-31-8-5-6-9-32(31)23-44(34)59(4,55)56/h5-20,23-25H,21-22,26-27H2,1-4H3.
What are the key properties of [2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate?
[2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate has a molecular weight of 811.91 g/mol, XLogP of 9.50, 11 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-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate is sourced from PubChem (CID 91338552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).