(E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile

C21H20N2O2 — CID 58139839

IUPAC(E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile
SMILESCC[C@H]1O[C@@H](n2c3ccccc3c3cc(/C=C/C#N)ccc32)CC1O
InChIInChI=1S/C21H20N2O2/c1-2-20-19(24)13-21(25-20)23-17-8-4-3-7-15(17)16-12-14(6-5-11-22)9-10-18(16)23/h3-10,12,19-21,24H,2,13H2,1H3/b6-5+/t19?,20-,21-/m1/s1
InChIKeyZGNFWMDXLFWXSR-NMBCHEBZSA-N
MW332.40 g/mol
LogP4.39
Rot. Bonds3

About (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile

(E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile (PubChem CID 58139839) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile
PubChem CID58139839
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile
SMILESCC[C@H]1O[C@@H](n2c3ccccc3c3cc(/C=C/C#N)ccc32)CC1O
InChIInChI=1S/C21H20N2O2/c1-2-20-19(24)13-21(25-20)23-17-8-4-3-7-15(17)16-12-14(6-5-11-22)9-10-18(16)23/h3-10,12,19-21,24H,2,13H2,1H3/b6-5+/t19?,20-,21-/m1/s1
InChIKeyZGNFWMDXLFWXSR-NMBCHEBZSA-N
XLogP4.39
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile (CID 58139839) is (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile is CC[C@H]1O[C@@H](n2c3ccccc3c3cc(/C=C/C#N)ccc32)CC1O.
What is the InChIKey of (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile?
The InChIKey is ZGNFWMDXLFWXSR-NMBCHEBZSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-2-20-19(24)13-21(25-20)23-17-8-4-3-7-15(17)16-12-14(6-5-11-22)9-10-18(16)23/h3-10,12,19-21,24H,2,13H2,1H3/b6-5+/t19?,20-,21-/m1/s1.
What are the key properties of (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile?
(E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile has a molecular weight of 332.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]carbazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 58139839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).