(3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one

C20H18BrN7O2S — CID 5481130

IUPAC(3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
SMILESO=C1/C(=N/n2c(-c3ccncc3)n[nH]c2=S)c2cc(Br)ccc2N1CN1CCOCC1
InChIInChI=1S/C20H18BrN7O2S/c21-14-1-2-16-15(11-14)17(19(29)27(16)12-26-7-9-30-10-8-26)25-28-18(23-24-20(28)31)13-3-5-22-6-4-13/h1-6,11H,7-10,12H2,(H,24,31)/b25-17+
InChIKeyJWAMOIUIUFLHAU-KOEQRZSOSA-N
MW500.38 g/mol
LogP2.65
Rot. Bonds4

About (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one

(3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one (PubChem CID 5481130) has the molecular formula C20H18BrN7O2S and a molecular weight of 500.38 g/mol. Its IUPAC name is (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one.

Molecular Properties

Compound Name(3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
PubChem CID5481130
Molecular FormulaC20H18BrN7O2S
Molecular Weight500.38 g/mol
Exact Mass499.04
IUPAC Name(3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
SMILESO=C1/C(=N/n2c(-c3ccncc3)n[nH]c2=S)c2cc(Br)ccc2N1CN1CCOCC1
InChIInChI=1S/C20H18BrN7O2S/c21-14-1-2-16-15(11-14)17(19(29)27(16)12-26-7-9-30-10-8-26)25-28-18(23-24-20(28)31)13-3-5-22-6-4-13/h1-6,11H,7-10,12H2,(H,24,31)/b25-17+
InChIKeyJWAMOIUIUFLHAU-KOEQRZSOSA-N
XLogP2.65
TPSA91.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one with MolForge

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Related Compounds

5-chloro-6-methyl-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
CID 135534243
5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
CID 4006529
5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 3658866
1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one
CID 17370527
(3E)-1-methyl-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
CID 5409794
3-(4-methylphenyl)imino-1-(morpholin-4-ylmethyl)indol-2-one
CID 746190
N-(5-bromo-2-morpholin-4-ylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55520553
4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 917341
3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 24824935
3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one
CID 75078986
5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 4159546
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?
The IUPAC name of (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one (CID 5481130) is (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one.
What is the SMILES notation for (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?
The canonical SMILES for (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one is O=C1/C(=N/n2c(-c3ccncc3)n[nH]c2=S)c2cc(Br)ccc2N1CN1CCOCC1.
What is the InChIKey of (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?
The InChIKey is JWAMOIUIUFLHAU-KOEQRZSOSA-N. The full InChI is InChI=1S/C20H18BrN7O2S/c21-14-1-2-16-15(11-14)17(19(29)27(16)12-26-7-9-30-10-8-26)25-28-18(23-24-20(28)31)13-3-5-22-6-4-13/h1-6,11H,7-10,12H2,(H,24,31)/b25-17+.
What are the key properties of (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?
(3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one has a molecular weight of 500.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one is sourced from PubChem (CID 5481130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).