2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile

C14H10Cl3FN2O3 — CID 46877324

IUPAC2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile
SMILESN#Cc1c(Cl)n(C2O[C@H](CF)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H10Cl3FN2O3/c15-7-1-5-6(4-19)13(17)20(9(5)2-8(7)16)14-12(22)11(21)10(3-18)23-14/h1-2,10-12,14,21-22H,3H2/t10-,11-,12-,14?/m1/s1
InChIKeyCPZOONBRMDNULH-ZXRVKKJVSA-N
MW379.60 g/mol
LogP3.06
Rot. Bonds2

About 2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile

2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile (PubChem CID 46877324) has the molecular formula C14H10Cl3FN2O3 and a molecular weight of 379.60 g/mol. Its IUPAC name is 2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile.

Molecular Properties

Compound Name2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile
PubChem CID46877324
Molecular FormulaC14H10Cl3FN2O3
Molecular Weight379.60 g/mol
Exact Mass377.97
IUPAC Name2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile
SMILESN#Cc1c(Cl)n(C2O[C@H](CF)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H10Cl3FN2O3/c15-7-1-5-6(4-19)13(17)20(9(5)2-8(7)16)14-12(22)11(21)10(3-18)23-14/h1-2,10-12,14,21-22H,3H2/t10-,11-,12-,14?/m1/s1
InChIKeyCPZOONBRMDNULH-ZXRVKKJVSA-N
XLogP3.06
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.60
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carbonitrile
CID 5273005
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
CID 46877261
(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
CID 46877267
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
CID 46877274
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde
CID 46877305
2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
CID 46877315
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile
CID 46877323
methyl 2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carboximidate
CID 46877331
2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbaldehyde
CID 46877340
1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2,5,6-trichloro-indole-3-carbonitrile
CID 5273002
(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-hydroxyiminomethyl]indol-1-yl]oxolane-3,4-diol
CID 46876750
2-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]acetaldehyde
CID 46877258

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile?
The IUPAC name of 2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile (CID 46877324) is 2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile.
What is the SMILES notation for 2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile?
The canonical SMILES for 2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile is N#Cc1c(Cl)n(C2O[C@H](CF)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile?
The InChIKey is CPZOONBRMDNULH-ZXRVKKJVSA-N. The full InChI is InChI=1S/C14H10Cl3FN2O3/c15-7-1-5-6(4-19)13(17)20(9(5)2-8(7)16)14-12(22)11(21)10(3-18)23-14/h1-2,10-12,14,21-22H,3H2/t10-,11-,12-,14?/m1/s1.
What are the key properties of 2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile?
2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile has a molecular weight of 379.60 g/mol, XLogP of 3.06, 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-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile is sourced from PubChem (CID 46877324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).