3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole

C20H18ClFN2O3S — CID 56666540

IUPAC3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
SMILESCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2O3S/c1-23-10-18(19(21)12-23)17-11-24(20-8-5-14(27-2)9-16(17)20)28(25,26)15-6-3-13(22)4-7-15/h3-9,11H,10,12H2,1-2H3
InChIKeyCSKQRYDHSWCZPZ-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.92
Rot. Bonds4

About 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole

3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole (PubChem CID 56666540) has the molecular formula C20H18ClFN2O3S and a molecular weight of 420.89 g/mol. Its IUPAC name is 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole.

Molecular Properties

Compound Name3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
PubChem CID56666540
Molecular FormulaC20H18ClFN2O3S
Molecular Weight420.89 g/mol
Exact Mass420.07
IUPAC Name3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
SMILESCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2O3S/c1-23-10-18(19(21)12-23)17-11-24(20-8-5-14(27-2)9-16(17)20)28(25,26)15-6-3-13(22)4-7-15/h3-9,11H,10,12H2,1-2H3
InChIKeyCSKQRYDHSWCZPZ-UHFFFAOYSA-N
XLogP3.92
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole?
The IUPAC name of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole (CID 56666540) is 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole.
What is the SMILES notation for 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole?
The canonical SMILES for 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole is COc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole?
The InChIKey is CSKQRYDHSWCZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3S/c1-23-10-18(19(21)12-23)17-11-24(20-8-5-14(27-2)9-16(17)20)28(25,26)15-6-3-13(22)4-7-15/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole?
3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole has a molecular weight of 420.89 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole is sourced from PubChem (CID 56666540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).