7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole

C27H26FNO3S — CID 171810523

IUPAC7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C4CC(OCc5ccccc5)C4)c(C)cc(F)c32)cc1
InChIInChI=1S/C27H26FNO3S/c1-18-8-10-23(11-9-18)33(30,31)29-13-12-24-26(19(2)14-25(28)27(24)29)21-15-22(16-21)32-17-20-6-4-3-5-7-20/h3-14,21-22H,15-17H2,1-2H3
InChIKeyRNAOFWHCFGUHKH-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.10
Rot. Bonds6

About 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole

7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole (PubChem CID 171810523) has the molecular formula C27H26FNO3S and a molecular weight of 463.57 g/mol. Its IUPAC name is 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole.

Molecular Properties

Compound Name7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole
PubChem CID171810523
Molecular FormulaC27H26FNO3S
Molecular Weight463.57 g/mol
Exact Mass463.16
IUPAC Name7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C4CC(OCc5ccccc5)C4)c(C)cc(F)c32)cc1
InChIInChI=1S/C27H26FNO3S/c1-18-8-10-23(11-9-18)33(30,31)29-13-12-24-26(19(2)14-25(28)27(24)29)21-15-22(16-21)32-17-20-6-4-3-5-7-20/h3-14,21-22H,15-17H2,1-2H3
InChIKeyRNAOFWHCFGUHKH-UHFFFAOYSA-N
XLogP6.10
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole?
The IUPAC name of 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole (CID 171810523) is 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole.
What is the SMILES notation for 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole?
The canonical SMILES for 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole is Cc1ccc(S(=O)(=O)n2ccc3c(C4CC(OCc5ccccc5)C4)c(C)cc(F)c32)cc1.
What is the InChIKey of 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole?
The InChIKey is RNAOFWHCFGUHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3S/c1-18-8-10-23(11-9-18)33(30,31)29-13-12-24-26(19(2)14-25(28)27(24)29)21-15-22(16-21)32-17-20-6-4-3-5-7-20/h3-14,21-22H,15-17H2,1-2H3.
What are the key properties of 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole?
7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole has a molecular weight of 463.57 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole is sourced from PubChem (CID 171810523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).