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

C15H14Cl2N2O4 — CID 5273897

IUPAC5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile
SMILESCOc1c(C#N)c2cc(Cl)c(Cl)cc2n1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H14Cl2N2O4/c1-22-15-8(5-18)7-2-9(16)10(17)3-11(7)19(15)14-4-12(21)13(6-20)23-14/h2-3,12-14,20-21H,4,6H2,1H3/t12-,13+,14+/m0/s1
InChIKeyNYWIOWPXTRAKDN-BFHYXJOUSA-N
MW357.19 g/mol
LogP2.47
Rot. Bonds3

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

5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile (PubChem CID 5273897) has the molecular formula C15H14Cl2N2O4 and a molecular weight of 357.19 g/mol. Its IUPAC name is 5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile
PubChem CID5273897
Molecular FormulaC15H14Cl2N2O4
Molecular Weight357.19 g/mol
Exact Mass356.03
IUPAC Name5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile
SMILESCOc1c(C#N)c2cc(Cl)c(Cl)cc2n1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H14Cl2N2O4/c1-22-15-8(5-18)7-2-9(16)10(17)3-11(7)19(15)14-4-12(21)13(6-20)23-14/h2-3,12-14,20-21H,4,6H2,1H3/t12-,13+,14+/m0/s1
InChIKeyNYWIOWPXTRAKDN-BFHYXJOUSA-N
XLogP2.47
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]indole-3-carbonitrile
CID 46877274
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
1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2,5,6-trichloro-indole-3-carbonitrile
CID 5273002
1-[(3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-2,5,6-trichloroindole-3-carbonitrile
CID 46877260
[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate
CID 46877294
2,5,6-trichloro-1-[(3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]indole-3-carbonitrile
CID 46877324
2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carbonitrile
CID 3012565
methyl 2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carboximidate
CID 3012575
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methyl-indol-1-yl)tetrahydrofuran-3,4-diol
CID 3012580
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyano-indol-1-yl)tetrahydrofuran-2-yl]methyl acetate
CID 3012587

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile?
The IUPAC name of 5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile (CID 5273897) is 5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile.
What is the SMILES notation for 5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile?
The canonical SMILES for 5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile is COc1c(C#N)c2cc(Cl)c(Cl)cc2n1[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile?
The InChIKey is NYWIOWPXTRAKDN-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4/c1-22-15-8(5-18)7-2-9(16)10(17)3-11(7)19(15)14-4-12(21)13(6-20)23-14/h2-3,12-14,20-21H,4,6H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of 5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile?
5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile has a molecular weight of 357.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile is sourced from PubChem (CID 5273897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).