(2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide

C17H13BrClN3O2S — CID 137172332

IUPAC(2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H13BrClN3O2S/c1-9(25-12-5-3-11(19)4-6-12)16(23)22-21-15-13-8-10(18)2-7-14(13)20-17(15)24/h2-9,20,24H,1H3/b22-21+/t9-/m1/s1
InChIKeyNHSUXGAKDYEJLA-GIMXZWFDSA-N
MW438.73 g/mol
LogP6.08
Rot. Bonds4

About (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide

(2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 137172332) has the molecular formula C17H13BrClN3O2S and a molecular weight of 438.73 g/mol. Its IUPAC name is (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID137172332
Molecular FormulaC17H13BrClN3O2S
Molecular Weight438.73 g/mol
Exact Mass436.96
IUPAC Name(2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H13BrClN3O2S/c1-9(25-12-5-3-11(19)4-6-12)16(23)22-21-15-13-8-10(18)2-7-14(13)20-17(15)24/h2-9,20,24H,1H3/b22-21+/t9-/m1/s1
InChIKeyNHSUXGAKDYEJLA-GIMXZWFDSA-N
XLogP6.08
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 56.08
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

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylacetamide
CID 137118543
(2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide
CID 137077951
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]-3-ethyl-2-hydroxyhexanamide
CID 135580479
N,N'-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4014458
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]hexanamide
CID 4955559
4-amino-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1368694
2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 137226370
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-hydroxybenzamide
CID 1381490
2-(4-chlorophenoxy)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide
CID 4634014
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5090132

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide (CID 137172332) is (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide is C[C@@H](Sc1ccc(Cl)cc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12.
What is the InChIKey of (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is NHSUXGAKDYEJLA-GIMXZWFDSA-N. The full InChI is InChI=1S/C17H13BrClN3O2S/c1-9(25-12-5-3-11(19)4-6-12)16(23)22-21-15-13-8-10(18)2-7-14(13)20-17(15)24/h2-9,20,24H,1H3/b22-21+/t9-/m1/s1.
What are the key properties of (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide?
(2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 438.73 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 137172332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).