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

C27H25FN2O4S — CID 156879221

IUPAC4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide
SMILESCS(=O)NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)cc1
InChIInChI=1S/C27H25FN2O4S/c1-35(33)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)18-13-15-34-16-14-18/h2-12,18,31H,13-16H2,1H3,(H,29,32)
InChIKeyQUZZHVHOGNUTFH-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.06
Rot. Bonds5

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

4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide (PubChem CID 156879221) has the molecular formula C27H25FN2O4S and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide
PubChem CID156879221
Molecular FormulaC27H25FN2O4S
Molecular Weight492.57 g/mol
Exact Mass492.15
IUPAC Name4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide
SMILESCS(=O)NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)cc1
InChIInChI=1S/C27H25FN2O4S/c1-35(33)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)18-13-15-34-16-14-18/h2-12,18,31H,13-16H2,1H3,(H,29,32)
InChIKeyQUZZHVHOGNUTFH-UHFFFAOYSA-N
XLogP5.06
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Synthesis of 4-(1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)-1H-indol-3-yl)benzoic acid (164)
CID 156877184
9-[(2-Fluorophenyl)methyl]-5-hydroxy-7-methylcarbazole-4-carboxamide
CID 22738465
9-[(3-Fluorophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxamide
CID 22738520
7-Ethyl-9-[(3-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxamide
CID 22738776
9-[(3-Fluorophenyl)methyl]-5-hydroxy-7-phenylcarbazole-4-carboxamide
CID 22738844
9-[(3-Fluorophenyl)methyl]-5-hydroxy-7-propan-2-ylcarbazole-4-carboxamide
CID 22739009
5-Hydroxy-7-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 22739662
9-[(3-Fluorophenyl)methyl]-2-methyl-4-hydroxy-5-carbamoyl carbazole
CID 22740091
9-[(2-Fluorophenyl)methyl]-5-hydroxy-7-propan-2-ylcarbazole-4-carboxamide
CID 22740690
7-Ethyl-9-[(2-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxamide
CID 22740716
9-[(2-Fluorophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxamide
CID 22740755
9-[(2-Fluorophenyl)methyl]-5-hydroxy-7-phenylcarbazole-4-carboxamide
CID 22741249

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide?
The IUPAC name of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide (CID 156879221) is 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide is CS(=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-methylsulfinylbenzamide?
The InChIKey is QUZZHVHOGNUTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4S/c1-35(33)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)18-13-15-34-16-14-18/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-methylsulfinylbenzamide?
4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-N-methylsulfinylbenzamide has a molecular weight of 492.57 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylsulfinylbenzamide is sourced from PubChem (CID 156879221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).