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

C15H14Cl2N2O5 — CID 11675158

IUPAC5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile
SMILESCOc1c(C#N)c2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H14Cl2N2O5/c1-23-14-7(4-18)6-2-8(16)9(17)3-10(6)19(14)15-13(22)12(21)11(5-20)24-15/h2-3,11-13,15,20-22H,5H2,1H3/t11-,12-,13-,15-/m1/s1
InChIKeyIKGHOWMVAPWZBV-RGCMKSIDSA-N
MW373.19 g/mol
LogP1.44
Rot. Bonds3

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

5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile (PubChem CID 11675158) has the molecular formula C15H14Cl2N2O5 and a molecular weight of 373.19 g/mol. Its IUPAC name is 5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile
PubChem CID11675158
Molecular FormulaC15H14Cl2N2O5
Molecular Weight373.19 g/mol
Exact Mass372.03
IUPAC Name5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile
SMILESCOc1c(C#N)c2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H14Cl2N2O5/c1-23-14-7(4-18)6-2-8(16)9(17)3-10(6)19(14)15-13(22)12(21)11(5-20)24-15/h2-3,11-13,15,20-22H,5H2,1H3/t11-,12-,13-,15-/m1/s1
InChIKeyIKGHOWMVAPWZBV-RGCMKSIDSA-N
XLogP1.44
TPSA107.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile?
The IUPAC name of 5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile (CID 11675158) is 5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile.
What is the SMILES notation for 5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile?
The canonical SMILES for 5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile is COc1c(C#N)c2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile?
The InChIKey is IKGHOWMVAPWZBV-RGCMKSIDSA-N. The full InChI is InChI=1S/C15H14Cl2N2O5/c1-23-14-7(4-18)6-2-8(16)9(17)3-10(6)19(14)15-13(22)12(21)11(5-20)24-15/h2-3,11-13,15,20-22H,5H2,1H3/t11-,12-,13-,15-/m1/s1.
What are the key properties of 5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile?
5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile has a molecular weight of 373.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbonitrile is sourced from PubChem (CID 11675158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).