1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide

C19H28BrN3O2S — CID 15377890

IUPAC1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide
SMILESCN1CCC[C@@H]1Cc1c[nH]c2c(Br)cc(CS(=O)(=O)NC(C)(C)C)cc12
InChIInChI=1S/C19H28BrN3O2S/c1-19(2,3)22-26(24,25)12-13-8-16-14(10-15-6-5-7-23(15)4)11-21-18(16)17(20)9-13/h8-9,11,15,21-22H,5-7,10,12H2,1-4H3/t15-/m1/s1
InChIKeyMAZIVMLJAOCJLS-OAHLLOKOSA-N
MW442.42 g/mol
LogP3.79
Rot. Bonds5

About 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide

1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide (PubChem CID 15377890) has the molecular formula C19H28BrN3O2S and a molecular weight of 442.42 g/mol. Its IUPAC name is 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide.

Molecular Properties

Compound Name1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide
PubChem CID15377890
Molecular FormulaC19H28BrN3O2S
Molecular Weight442.42 g/mol
Exact Mass441.11
IUPAC Name1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide
SMILESCN1CCC[C@@H]1Cc1c[nH]c2c(Br)cc(CS(=O)(=O)NC(C)(C)C)cc12
InChIInChI=1S/C19H28BrN3O2S/c1-19(2,3)22-26(24,25)12-13-8-16-14(10-15-6-5-7-23(15)4)11-21-18(16)17(20)9-13/h8-9,11,15,21-22H,5-7,10,12H2,1-4H3/t15-/m1/s1
InChIKeyMAZIVMLJAOCJLS-OAHLLOKOSA-N
XLogP3.79
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide?
The IUPAC name of 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide (CID 15377890) is 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide.
What is the SMILES notation for 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide?
The canonical SMILES for 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide is CN1CCC[C@@H]1Cc1c[nH]c2c(Br)cc(CS(=O)(=O)NC(C)(C)C)cc12.
What is the InChIKey of 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide?
The InChIKey is MAZIVMLJAOCJLS-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28BrN3O2S/c1-19(2,3)22-26(24,25)12-13-8-16-14(10-15-6-5-7-23(15)4)11-21-18(16)17(20)9-13/h8-9,11,15,21-22H,5-7,10,12H2,1-4H3/t15-/m1/s1.
What are the key properties of 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide?
1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide has a molecular weight of 442.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-N-tert-butylmethanesulfonamide is sourced from PubChem (CID 15377890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).