(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide

C14H16BrN3O2S — CID 90898697

IUPAC(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N\O
InChIInChI=1S/C14H16BrN3O2S/c1-21-5-4-16-14(19)13(18-20)6-9-8-17-12-3-2-10(15)7-11(9)12/h2-3,7-8,17,20H,4-6H2,1H3,(H,16,19)/b18-13-
InChIKeyDUOGZXWSRFMMEW-AQTBWJFISA-N
MW370.27 g/mol
LogP2.78
Rot. Bonds6

About (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide

(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide (PubChem CID 90898697) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide.

Molecular Properties

Compound Name(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
PubChem CID90898697
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Name(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N\O
InChIInChI=1S/C14H16BrN3O2S/c1-21-5-4-16-14(19)13(18-20)6-9-8-17-12-3-2-10(15)7-11(9)12/h2-3,7-8,17,20H,4-6H2,1H3,(H,16,19)/b18-13-
InChIKeyDUOGZXWSRFMMEW-AQTBWJFISA-N
XLogP2.78
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(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
3-(5-bromo-1H-indol-3-yl)-N-(2-hydroxyethyl)-2-methyliminopropanamide
CID 59324195
3-(5-bromo-1H-indol-3-yl)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methyliminopropanamide
CID 59324193
(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)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide
CID 71512865
(2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
CID 145493521
(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
3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide
CID 89233953
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
N-[3-[4-(3-aminopropoxy)butoxy]propyl]-2-(5-bromo-1H-indol-3-yl)acetamide
CID 20642760
N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
CID 82622001
(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid
CID 71513099

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
The IUPAC name of (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide (CID 90898697) is (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide.
What is the SMILES notation for (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
The canonical SMILES for (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide is CSCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N\O.
What is the InChIKey of (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
The InChIKey is DUOGZXWSRFMMEW-AQTBWJFISA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-21-5-4-16-14(19)13(18-20)6-9-8-17-12-3-2-10(15)7-11(9)12/h2-3,7-8,17,20H,4-6H2,1H3,(H,16,19)/b18-13-.
What are the key properties of (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide has a molecular weight of 370.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide is sourced from PubChem (CID 90898697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).