1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole

C27H20FNO3S — CID 135323019

IUPAC1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(F)cc2)cc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C27H20FNO3S/c28-22-16-14-21(15-17-22)26-18-24-25(29(26)33(30,31)23-10-5-2-6-11-23)12-7-13-27(24)32-19-20-8-3-1-4-9-20/h1-18H,19H2
InChIKeyCIIWYHKOCPNLKT-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.26
Rot. Bonds6

About 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole

1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole (PubChem CID 135323019) has the molecular formula C27H20FNO3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole
PubChem CID135323019
Molecular FormulaC27H20FNO3S
Molecular Weight457.53 g/mol
Exact Mass457.11
IUPAC Name1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(F)cc2)cc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C27H20FNO3S/c28-22-16-14-21(15-17-22)26-18-24-25(29(26)33(30,31)23-10-5-2-6-11-23)12-7-13-27(24)32-19-20-8-3-1-4-9-20/h1-18H,19H2
InChIKeyCIIWYHKOCPNLKT-UHFFFAOYSA-N
XLogP6.26
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole?
The IUPAC name of 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole (CID 135323019) is 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole?
The canonical SMILES for 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole is O=S(=O)(c1ccccc1)n1c(-c2ccc(F)cc2)cc2c(OCc3ccccc3)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole?
The InChIKey is CIIWYHKOCPNLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO3S/c28-22-16-14-21(15-17-22)26-18-24-25(29(26)33(30,31)23-10-5-2-6-11-23)12-7-13-27(24)32-19-20-8-3-1-4-9-20/h1-18H,19H2.
What are the key properties of 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole?
1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole has a molecular weight of 457.53 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-phenylmethoxyindole is sourced from PubChem (CID 135323019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).