2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid

C53H41F4N3O5S — CID 160998668

IUPAC2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-c1ccccc1F)c(C(=O)CS(=O)(=O)c1cccc(N)c1)n2Cc1ccccc1F.Cc1ccc2c(c1)c(-c1ccccc1F)c(C(=O)O)n2Cc1ccccc1F
InChIInChI=1S/C30H24F2N2O3S.C23H17F2NO2/c1-19-13-14-27-24(15-19)29(23-10-3-5-12-26(23)32)30(34(27)17-20-7-2-4-11-25(20)31)28(35)18-38(36,37)22-9-6-8-21(33)16-22;1-14-10-11-20-17(12-14)21(16-7-3-5-9-19(16)25)22(23(27)28)26(20)13-15-6-2-4-8-18(15)24/h2-16H,17-18,33H2,1H3;2-12H,13H2,1H3,(H,27,28)
InChIKeyTVORFHCCKHTTNQ-UHFFFAOYSA-N
MW907.99 g/mol
LogP11.82
Rot. Bonds11

About 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid

2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid (PubChem CID 160998668) has the molecular formula C53H41F4N3O5S and a molecular weight of 907.99 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
PubChem CID160998668
Molecular FormulaC53H41F4N3O5S
Molecular Weight907.99 g/mol
Exact Mass907.27
IUPAC Name2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-c1ccccc1F)c(C(=O)CS(=O)(=O)c1cccc(N)c1)n2Cc1ccccc1F.Cc1ccc2c(c1)c(-c1ccccc1F)c(C(=O)O)n2Cc1ccccc1F
InChIInChI=1S/C30H24F2N2O3S.C23H17F2NO2/c1-19-13-14-27-24(15-19)29(23-10-3-5-12-26(23)32)30(34(27)17-20-7-2-4-11-25(20)31)28(35)18-38(36,37)22-9-6-8-21(33)16-22;1-14-10-11-20-17(12-14)21(16-7-3-5-9-19(16)25)22(23(27)28)26(20)13-15-6-2-4-8-18(15)24/h2-16H,17-18,33H2,1H3;2-12H,13H2,1H3,(H,27,28)
InChIKeyTVORFHCCKHTTNQ-UHFFFAOYSA-N
XLogP11.82
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.99
LogP ≤ 511.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid?
The IUPAC name of 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid (CID 160998668) is 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid.
What is the SMILES notation for 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid?
The canonical SMILES for 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid is Cc1ccc2c(c1)c(-c1ccccc1F)c(C(=O)CS(=O)(=O)c1cccc(N)c1)n2Cc1ccccc1F.Cc1ccc2c(c1)c(-c1ccccc1F)c(C(=O)O)n2Cc1ccccc1F.
What is the InChIKey of 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid?
The InChIKey is TVORFHCCKHTTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N2O3S.C23H17F2NO2/c1-19-13-14-27-24(15-19)29(23-10-3-5-12-26(23)32)30(34(27)17-20-7-2-4-11-25(20)31)28(35)18-38(36,37)22-9-6-8-21(33)16-22;1-14-10-11-20-17(12-14)21(16-7-3-5-9-19(16)25)22(23(27)28)26(20)13-15-6-2-4-8-18(15)24/h2-16H,17-18,33H2,1H3;2-12H,13H2,1H3,(H,27,28).
What are the key properties of 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid?
2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid has a molecular weight of 907.99 g/mol, XLogP of 11.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone;3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 160998668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).