N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide

C16H16Cl3N3O5 — CID 46877281

IUPACN-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C16H16Cl3N3O5/c1-6(24)21-20-4-8-7-2-9(17)10(18)3-11(7)22(15(8)19)16-14(26)13(25)12(5-23)27-16/h2-4,12-14,16,23,25-26H,5H2,1H3,(H,21,24)/b20-4+/t12-,13-,14-,16?/m1/s1
InChIKeyYZEOGUDFUWSXFB-QNCNPAPKSA-N
MW436.68 g/mol
LogP1.68
Rot. Bonds4

About N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide

N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide (PubChem CID 46877281) has the molecular formula C16H16Cl3N3O5 and a molecular weight of 436.68 g/mol. Its IUPAC name is N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide
PubChem CID46877281
Molecular FormulaC16H16Cl3N3O5
Molecular Weight436.68 g/mol
Exact Mass435.02
IUPAC NameN-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C16H16Cl3N3O5/c1-6(24)21-20-4-8-7-2-9(17)10(18)3-11(7)22(15(8)19)16-14(26)13(25)12(5-23)27-16/h2-4,12-14,16,23,25-26H,5H2,1H3,(H,21,24)/b20-4+/t12-,13-,14-,16?/m1/s1
InChIKeyYZEOGUDFUWSXFB-QNCNPAPKSA-N
XLogP1.68
TPSA116.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.68
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide with MolForge

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Related Compounds

2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
CID 58354147
6,7-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 100926517
5,6-dichloro-3-[(2R,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 91232511
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 3001763
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde
CID 88544557
(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 513640
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 100982607
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 23268087
2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135921247

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide?
The IUPAC name of N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide (CID 46877281) is N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide?
The canonical SMILES for N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide is CC(=O)N/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide?
The InChIKey is YZEOGUDFUWSXFB-QNCNPAPKSA-N. The full InChI is InChI=1S/C16H16Cl3N3O5/c1-6(24)21-20-4-8-7-2-9(17)10(18)3-11(7)22(15(8)19)16-14(26)13(25)12(5-23)27-16/h2-4,12-14,16,23,25-26H,5H2,1H3,(H,21,24)/b20-4+/t12-,13-,14-,16?/m1/s1.
What are the key properties of N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide?
N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide has a molecular weight of 436.68 g/mol, XLogP of 1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 46877281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).