4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile

C22H20N4O2 — CID 18207037

IUPAC4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile
SMILESCCc1cccc2c(C3=CCN(c4ccc(C#N)cc4[N+](=O)[O-])CC3)c[nH]c12
InChIInChI=1S/C22H20N4O2/c1-2-16-4-3-5-18-19(14-24-22(16)18)17-8-10-25(11-9-17)20-7-6-15(13-23)12-21(20)26(27)28/h3-8,12,14,24H,2,9-11H2,1H3
InChIKeyXKKDODXICWNPOB-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.80
Rot. Bonds4

About 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile

4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile (PubChem CID 18207037) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile
PubChem CID18207037
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile
SMILESCCc1cccc2c(C3=CCN(c4ccc(C#N)cc4[N+](=O)[O-])CC3)c[nH]c12
InChIInChI=1S/C22H20N4O2/c1-2-16-4-3-5-18-19(14-24-22(16)18)17-8-10-25(11-9-17)20-7-6-15(13-23)12-21(20)26(27)28/h3-8,12,14,24H,2,9-11H2,1H3
InChIKeyXKKDODXICWNPOB-UHFFFAOYSA-N
XLogP4.80
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile (CID 18207037) is 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile is CCc1cccc2c(C3=CCN(c4ccc(C#N)cc4[N+](=O)[O-])CC3)c[nH]c12.
What is the InChIKey of 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile?
The InChIKey is XKKDODXICWNPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-2-16-4-3-5-18-19(14-24-22(16)18)17-8-10-25(11-9-17)20-7-6-15(13-23)12-21(20)26(27)28/h3-8,12,14,24H,2,9-11H2,1H3.
What are the key properties of 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile?
4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile has a molecular weight of 372.43 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 18207037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).