(2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide

C18H16BrN3O2S — CID 137077951

IUPAC(2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide
SMILESC[C@@H](SCc1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H16BrN3O2S/c1-11(25-10-12-5-3-2-4-6-12)17(23)22-21-16-14-9-13(19)7-8-15(14)20-18(16)24/h2-9,11,20,24H,10H2,1H3/b22-21+/t11-/m1/s1
InChIKeyNFOGUXCKGUHBLD-RCJUYNGUSA-N
MW418.32 g/mol
LogP5.57
Rot. Bonds5

About (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide

(2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide (PubChem CID 137077951) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide
PubChem CID137077951
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name(2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide
SMILESC[C@@H](SCc1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H16BrN3O2S/c1-11(25-10-12-5-3-2-4-6-12)17(23)22-21-16-14-9-13(19)7-8-15(14)20-18(16)24/h2-9,11,20,24H,10H2,1H3/b22-21+/t11-/m1/s1
InChIKeyNFOGUXCKGUHBLD-RCJUYNGUSA-N
XLogP5.57
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 137172332
N,N'-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4014458
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]hexanamide
CID 4955559
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-ethyl-2-hydroxyhexanamide
CID 135580479
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethylquinoline-4-carboxamide
CID 1373160
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 1269447
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 137172327
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide
CID 171365021
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-hydroxybenzamide
CID 1381490
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5090132
4-amino-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1368694

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide?
The IUPAC name of (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide (CID 137077951) is (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide.
What is the SMILES notation for (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide?
The canonical SMILES for (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide is C[C@@H](SCc1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12.
What is the InChIKey of (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide?
The InChIKey is NFOGUXCKGUHBLD-RCJUYNGUSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-11(25-10-12-5-3-2-4-6-12)17(23)22-21-16-14-9-13(19)7-8-15(14)20-18(16)24/h2-9,11,20,24H,10H2,1H3/b22-21+/t11-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide?
(2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide has a molecular weight of 418.32 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide is sourced from PubChem (CID 137077951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).