2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole

C26H25BrN2O2S — CID 122385808

IUPAC2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(C3CCCN3Cc3ccccc3Br)cc3ccccc32)cc1
InChIInChI=1S/C26H25BrN2O2S/c1-19-12-14-22(15-13-19)32(30,31)29-24-10-5-3-7-20(24)17-26(29)25-11-6-16-28(25)18-21-8-2-4-9-23(21)27/h2-5,7-10,12-15,17,25H,6,11,16,18H2,1H3
InChIKeyITWZHPFMSQIDLX-UHFFFAOYSA-N
MW509.47 g/mol
LogP6.29
Rot. Bonds5

About 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole

2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 122385808) has the molecular formula C26H25BrN2O2S and a molecular weight of 509.47 g/mol. Its IUPAC name is 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole
PubChem CID122385808
Molecular FormulaC26H25BrN2O2S
Molecular Weight509.47 g/mol
Exact Mass508.08
IUPAC Name2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(C3CCCN3Cc3ccccc3Br)cc3ccccc32)cc1
InChIInChI=1S/C26H25BrN2O2S/c1-19-12-14-22(15-13-19)32(30,31)29-24-10-5-3-7-20(24)17-26(29)25-11-6-16-28(25)18-21-8-2-4-9-23(21)27/h2-5,7-10,12-15,17,25H,6,11,16,18H2,1H3
InChIKeyITWZHPFMSQIDLX-UHFFFAOYSA-N
XLogP6.29
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole (CID 122385808) is 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2c(C3CCCN3Cc3ccccc3Br)cc3ccccc32)cc1.
What is the InChIKey of 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is ITWZHPFMSQIDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O2S/c1-19-12-14-22(15-13-19)32(30,31)29-24-10-5-3-7-20(24)17-26(29)25-11-6-16-28(25)18-21-8-2-4-9-23(21)27/h2-5,7-10,12-15,17,25H,6,11,16,18H2,1H3.
What are the key properties of 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole?
2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 509.47 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromophenyl)methyl]pyrrolidin-2-yl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 122385808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).