4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide

C19H20BrN3O2S — CID 11407867

IUPAC4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c20-14-3-6-17(7-4-14)26(24,25)23-16-5-8-19-18(11-16)13(12-22-19)10-15-2-1-9-21-15/h3-8,11-12,15,21-23H,1-2,9-10H2/t15-/m1/s1
InChIKeyMCMCQTRQPVYKPN-OAHLLOKOSA-N
MW434.36 g/mol
LogP4.03
Rot. Bonds5

About 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide

4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide (PubChem CID 11407867) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
PubChem CID11407867
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c20-14-3-6-17(7-4-14)26(24,25)23-16-5-8-19-18(11-16)13(12-22-19)10-15-2-1-9-21-15/h3-8,11-12,15,21-23H,1-2,9-10H2/t15-/m1/s1
InChIKeyMCMCQTRQPVYKPN-OAHLLOKOSA-N
XLogP4.03
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide (CID 11407867) is 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide is O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is MCMCQTRQPVYKPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c20-14-3-6-17(7-4-14)26(24,25)23-16-5-8-19-18(11-16)13(12-22-19)10-15-2-1-9-21-15/h3-8,11-12,15,21-23H,1-2,9-10H2/t15-/m1/s1.
What are the key properties of 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide?
4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 434.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 11407867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).