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

C20H21BrN2O3S — CID 56676836

IUPAC1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole
SMILESCOc1ccc2c(c1)c(C1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C20H21BrN2O3S/c1-22-10-9-14(12-22)17-13-23(19-8-7-15(26-2)11-16(17)19)27(24,25)20-6-4-3-5-18(20)21/h3-8,11,13-14H,9-10,12H2,1-2H3
InChIKeyDRHAGPVCFUFBDL-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.07
Rot. Bonds4

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

1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole (PubChem CID 56676836) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole
PubChem CID56676836
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole
SMILESCOc1ccc2c(c1)c(C1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C20H21BrN2O3S/c1-22-10-9-14(12-22)17-13-23(19-8-7-15(26-2)11-16(17)19)27(24,25)20-6-4-3-5-18(20)21/h3-8,11,13-14H,9-10,12H2,1-2H3
InChIKeyDRHAGPVCFUFBDL-UHFFFAOYSA-N
XLogP4.07
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.07
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-methoxy-3-(1-methylpyrrolidin-3-yl)indole?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole (CID 56676836) is 1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole is COc1ccc2c(c1)c(C1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole?
The InChIKey is DRHAGPVCFUFBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-22-10-9-14(12-22)17-13-23(19-8-7-15(26-2)11-16(17)19)27(24,25)20-6-4-3-5-18(20)21/h3-8,11,13-14H,9-10,12H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole?
1-(2-bromophenyl)sulfonyl-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole has a molecular weight of 449.37 g/mol, XLogP of 4.07, 4 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-methoxy-3-(1-methylpyrrolidin-3-yl)indole is sourced from PubChem (CID 56676836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).