(2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide

C14H18BrN3O2S — CID 145493521

IUPAC(2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)/C(Cc1c[nH]c2c1=CC(Br)CC=2)=N/O
InChIInChI=1S/C14H18BrN3O2S/c1-21-5-4-16-14(19)13(18-20)6-9-8-17-12-3-2-10(15)7-11(9)12/h3,7-8,10,17,20H,2,4-6H2,1H3,(H,16,19)/b18-13+
InChIKeyOYPUWWNPKBGOFL-QGOAFFKASA-N
MW372.29 g/mol
LogP0.59
Rot. Bonds6

About (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide

(2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide (PubChem CID 145493521) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
PubChem CID145493521
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Name(2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)/C(Cc1c[nH]c2c1=CC(Br)CC=2)=N/O
InChIInChI=1S/C14H18BrN3O2S/c1-21-5-4-16-14(19)13(18-20)6-9-8-17-12-3-2-10(15)7-11(9)12/h3,7-8,10,17,20H,2,4-6H2,1H3,(H,16,19)/b18-13+
InChIKeyOYPUWWNPKBGOFL-QGOAFFKASA-N
XLogP0.59
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
CID 90898697
(5R)-5-bromo-3-(2-nitroethyl)-5,6-dihydro-1H-indole
CID 124725126
(2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
CID 118667301
(2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 24992505
(2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(4-methylsulfanylbutyl)propanamide;(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide;bis((2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide);(2E)-3-(6-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide;(2E)-3-(7-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide;(2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(5-methylsulfanylpentyl)propanamide;(2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(3-methylsulfanylpropyl)propanamide
CID 172980743
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10917737
2-(5-phenyl-5,6-dihydro-1H-indol-3-yl)acetic acid
CID 167074400
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10485167
4-methyl-N-(2-methylsulfanylethyl)pyrrolidine-3-carboxamide
CID 63959724
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962733
2-methyl-3-(methylamino)-N-(2-methylsulfanylethyl)propanamide
CID 79202458

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
The IUPAC name of (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide (CID 145493521) is (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
The canonical SMILES for (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide is CSCCNC(=O)/C(Cc1c[nH]c2c1=CC(Br)CC=2)=N/O.
What is the InChIKey of (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
The InChIKey is OYPUWWNPKBGOFL-QGOAFFKASA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-21-5-4-16-14(19)13(18-20)6-9-8-17-12-3-2-10(15)7-11(9)12/h3,7-8,10,17,20H,2,4-6H2,1H3,(H,16,19)/b18-13+.
What are the key properties of (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
(2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide has a molecular weight of 372.29 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide is sourced from PubChem (CID 145493521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).