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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Related Compounds

6-[4-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carbonitrile
CID 18288124
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 70211736
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 39772326
6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 133393578
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
CID 115766601
4-(7-ethyl-1H-indol-3-yl)-N-(furan-3-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 97186365
3-nitro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)benzonitrile
CID 133288348
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653

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).