4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide

C27H25FN2O5S — CID 166780138

IUPAC4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)cc1
InChIInChI=1S/C27H25FN2O5S/c1-36(33,34)29-27(32)19-7-5-17(6-8-19)24-25-22(3-2-4-23(25)31)30(21-11-9-20(28)10-12-21)26(24)18-13-15-35-16-14-18/h2-12,18,31H,13-16H2,1H3,(H,29,32)
InChIKeyGHAVBVKZGQYZEO-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.73
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide

4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide (PubChem CID 166780138) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide
PubChem CID166780138
Molecular FormulaC27H25FN2O5S
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Name4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)cc1
InChIInChI=1S/C27H25FN2O5S/c1-36(33,34)29-27(32)19-7-5-17(6-8-19)24-25-22(3-2-4-23(25)31)30(21-11-9-20(28)10-12-21)26(24)18-13-15-35-16-14-18/h2-12,18,31H,13-16H2,1H3,(H,29,32)
InChIKeyGHAVBVKZGQYZEO-UHFFFAOYSA-N
XLogP4.73
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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9-[(2-Fluorophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxamide
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1-[2-[Bis(methylsulfonyl)amino]-2-oxoethyl]-3-cyclohexyl-2-(3-fluoro-4-hydroxyphenyl)indole-6-carboxylic acid
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(4S)-4-[1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide (CID 166780138) is 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide?
The InChIKey is GHAVBVKZGQYZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-36(33,34)29-27(32)19-7-5-17(6-8-19)24-25-22(3-2-4-23(25)31)30(21-11-9-20(28)10-12-21)26(24)18-13-15-35-16-14-18/h2-12,18,31H,13-16H2,1H3,(H,29,32).
What are the key properties of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide?
4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide has a molecular weight of 508.57 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 166780138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).