5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole

C29H24FNO4S — CID 23539148

IUPAC5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole
SMILESCOc1cc(-c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1-c1ccc(F)cc1
InChIInChI=1S/C29H24FNO4S/c1-19-4-11-24(12-5-19)36(32,33)31-15-14-22-16-21(8-13-27(22)31)26-18-28(34-2)25(17-29(26)35-3)20-6-9-23(30)10-7-20/h4-18H,1-3H3
InChIKeyIRPSKQPQVUUVLC-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.68
Rot. Bonds6

About 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole

5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 23539148) has the molecular formula C29H24FNO4S and a molecular weight of 501.58 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole
PubChem CID23539148
Molecular FormulaC29H24FNO4S
Molecular Weight501.58 g/mol
Exact Mass501.14
IUPAC Name5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole
SMILESCOc1cc(-c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1-c1ccc(F)cc1
InChIInChI=1S/C29H24FNO4S/c1-19-4-11-24(12-5-19)36(32,33)31-15-14-22-16-21(8-13-27(22)31)26-18-28(34-2)25(17-29(26)35-3)20-6-9-23(30)10-7-20/h4-18H,1-3H3
InChIKeyIRPSKQPQVUUVLC-UHFFFAOYSA-N
XLogP6.68
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-1-(phenylsulfonyl)-1H-indole
CID 6473679
MS-245
CID 6918542
N-{2-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825406
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
CID 56666540
5-Methoxy-3-(1-methylpyrrolidin-3-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56683496
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388
{2-[5-Methoxy-1-(toluene-4-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 9907512
{2-[5-Methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 9952250
{2-[5-Methoxy-1-(naphthalene-2-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 9953284
5-Methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
1-Benzenesulfonyl-5-methoxy-3-(2-piperidin-1-yl-ethyl)-1H-indole
CID 10111488
2-(1-Benzenesulfonyl-5-methoxy-1H-indol-3-yl)-ethylamine
CID 10131565

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole (CID 23539148) is 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole is COc1cc(-c2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)c(OC)cc1-c1ccc(F)cc1.
What is the InChIKey of 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is IRPSKQPQVUUVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO4S/c1-19-4-11-24(12-5-19)36(32,33)31-15-14-22-16-21(8-13-27(22)31)26-18-28(34-2)25(17-29(26)35-3)20-6-9-23(30)10-7-20/h4-18H,1-3H3.
What are the key properties of 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole?
5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 501.58 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-2,5-dimethoxyphenyl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 23539148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).