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

C15H15Cl3N4O5 — CID 46877276

IUPAC[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H15Cl3N4O5/c16-7-1-5-6(3-20-21-15(19)26)13(18)22(9(5)2-8(7)17)14-12(25)11(24)10(4-23)27-14/h1-3,10-12,14,23-25H,4H2,(H3,19,21,26)/b20-3+/t10-,11-,12-,14?/m1/s1
InChIKeyZIMFOVRECXJPIO-ICLWVSMASA-N
MW437.67 g/mol
LogP1.22
Rot. Bonds4

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

[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea (PubChem CID 46877276) has the molecular formula C15H15Cl3N4O5 and a molecular weight of 437.67 g/mol. Its IUPAC name is [(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea
PubChem CID46877276
Molecular FormulaC15H15Cl3N4O5
Molecular Weight437.67 g/mol
Exact Mass436.01
IUPAC Name[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C15H15Cl3N4O5/c16-7-1-5-6(3-20-21-15(19)26)13(18)22(9(5)2-8(7)17)14-12(25)11(24)10(4-23)27-14/h1-3,10-12,14,23-25H,4H2,(H3,19,21,26)/b20-3+/t10-,11-,12-,14?/m1/s1
InChIKeyZIMFOVRECXJPIO-ICLWVSMASA-N
XLogP1.22
TPSA142.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 51.22
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea?
The IUPAC name of [(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea (CID 46877276) is [(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea is NC(=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 [(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea?
The InChIKey is ZIMFOVRECXJPIO-ICLWVSMASA-N. The full InChI is InChI=1S/C15H15Cl3N4O5/c16-7-1-5-6(3-20-21-15(19)26)13(18)22(9(5)2-8(7)17)14-12(25)11(24)10(4-23)27-14/h1-3,10-12,14,23-25H,4H2,(H3,19,21,26)/b20-3+/t10-,11-,12-,14?/m1/s1.
What are the key properties of [(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea?
[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea has a molecular weight of 437.67 g/mol, XLogP of 1.22, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]urea is sourced from PubChem (CID 46877276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).