2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile

C14H11Cl3N2O3 — CID 5273005

IUPAC2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
SMILESN#Cc1c(Cl)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H11Cl3N2O3/c15-8-1-6-7(4-18)14(17)19(10(6)2-9(8)16)13-3-11(21)12(5-20)22-13/h1-2,11-13,20-21H,3,5H2/t11-,12+,13+/m0/s1
InChIKeyJALYWCLPHZEBRK-YNEHKIRRSA-N
MW361.61 g/mol
LogP3.11
Rot. Bonds2

About 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile

2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile (PubChem CID 5273005) has the molecular formula C14H11Cl3N2O3 and a molecular weight of 361.61 g/mol. Its IUPAC name is 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile.

Molecular Properties

Compound Name2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
PubChem CID5273005
Molecular FormulaC14H11Cl3N2O3
Molecular Weight361.61 g/mol
Exact Mass359.98
IUPAC Name2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
SMILESN#Cc1c(Cl)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H11Cl3N2O3/c15-8-1-6-7(4-18)14(17)19(10(6)2-9(8)16)13-3-11(21)12(5-20)22-13/h1-2,11-13,20-21H,3,5H2/t11-,12+,13+/m0/s1
InChIKeyJALYWCLPHZEBRK-YNEHKIRRSA-N
XLogP3.11
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile?
The IUPAC name of 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile (CID 5273005) is 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile.
What is the SMILES notation for 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile?
The canonical SMILES for 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile is N#Cc1c(Cl)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile?
The InChIKey is JALYWCLPHZEBRK-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H11Cl3N2O3/c15-8-1-6-7(4-18)14(17)19(10(6)2-9(8)16)13-3-11(21)12(5-20)22-13/h1-2,11-13,20-21H,3,5H2/t11-,12+,13+/m0/s1.
What are the key properties of 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile?
2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile has a molecular weight of 361.61 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile is sourced from PubChem (CID 5273005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).