(3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide

C13H12BrN3O4S — CID 135817760

IUPAC(3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H12BrN3O4S/c14-8-1-2-10-9(5-8)11(13(19)15-10)16-17-12(18)7-3-4-22(20,21)6-7/h1-2,5,7,15,19H,3-4,6H2/b17-16+/t7-/m0/s1
InChIKeyPXVUXXRUVMSVGQ-MCRSIHQASA-N
MW386.23 g/mol
LogP2.68
Rot. Bonds2

About (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide (PubChem CID 135817760) has the molecular formula C13H12BrN3O4S and a molecular weight of 386.23 g/mol. Its IUPAC name is (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide
PubChem CID135817760
Molecular FormulaC13H12BrN3O4S
Molecular Weight386.23 g/mol
Exact Mass384.97
IUPAC Name(3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H12BrN3O4S/c14-8-1-2-10-9(5-8)11(13(19)15-10)16-17-12(18)7-3-4-22(20,21)6-7/h1-2,5,7,15,19H,3-4,6H2/b17-16+/t7-/m0/s1
InChIKeyPXVUXXRUVMSVGQ-MCRSIHQASA-N
XLogP2.68
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3S)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-1,1-dioxothiolane-3-carboxamide
CID 135817876
N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 3522573
N,N'-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4014458
N-[[2-hydroxy-5-(trifluoromethyl)-1H-indol-3-yl]imino]cyclopropanecarboxamide
CID 136867777
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
N-[(2-hydroxy-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 922351
4-amino-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1368694
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-hydroxybenzamide
CID 1381490
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]hexanamide
CID 4955559
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135736582
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]-2-morpholin-4-ium-4-ylacetamide
CID 135619155

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide (CID 135817760) is (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is PXVUXXRUVMSVGQ-MCRSIHQASA-N. The full InChI is InChI=1S/C13H12BrN3O4S/c14-8-1-2-10-9(5-8)11(13(19)15-10)16-17-12(18)7-3-4-22(20,21)6-7/h1-2,5,7,15,19H,3-4,6H2/b17-16+/t7-/m0/s1.
What are the key properties of (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 386.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 135817760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).