1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole

C21H23BrN2O3S — CID 56670011

IUPAC1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole
SMILESCCOc1ccc2c(c1)c(C1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C21H23BrN2O3S/c1-3-27-16-8-9-20-17(12-16)18(15-10-11-23(2)13-15)14-24(20)28(25,26)21-7-5-4-6-19(21)22/h4-9,12,14-15H,3,10-11,13H2,1-2H3
InChIKeyLBMGYLYKPOFTPO-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.46
Rot. Bonds5

About 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole

1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole (PubChem CID 56670011) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole
PubChem CID56670011
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC Name1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole
SMILESCCOc1ccc2c(c1)c(C1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C21H23BrN2O3S/c1-3-27-16-8-9-20-17(12-16)18(15-10-11-23(2)13-15)14-24(20)28(25,26)21-7-5-4-6-19(21)22/h4-9,12,14-15H,3,10-11,13H2,1-2H3
InChIKeyLBMGYLYKPOFTPO-UHFFFAOYSA-N
XLogP4.46
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole (CID 56670011) is 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole is CCOc1ccc2c(c1)c(C1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole?
The InChIKey is LBMGYLYKPOFTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-3-27-16-8-9-20-17(12-16)18(15-10-11-23(2)13-15)14-24(20)28(25,26)21-7-5-4-6-19(21)22/h4-9,12,14-15H,3,10-11,13H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole?
1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole has a molecular weight of 463.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-5-ethoxy-3-(1-methylpyrrolidin-3-yl)indole is sourced from PubChem (CID 56670011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).