4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile

C19H16N2O2 — CID 110832178

IUPAC4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile
SMILESCCOc1ccc2c(c1)c(C=O)cn2Cc1ccc(C#N)cc1
InChIInChI=1S/C19H16N2O2/c1-2-23-17-7-8-19-18(9-17)16(13-22)12-21(19)11-15-5-3-14(10-20)4-6-15/h3-9,12-13H,2,11H2,1H3
InChIKeyGTSNMMRGPHSFCQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.77
Rot. Bonds5

About 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile

4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile (PubChem CID 110832178) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile
PubChem CID110832178
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile
SMILESCCOc1ccc2c(c1)c(C=O)cn2Cc1ccc(C#N)cc1
InChIInChI=1S/C19H16N2O2/c1-2-23-17-7-8-19-18(9-17)16(13-22)12-21(19)11-15-5-3-14(10-20)4-6-15/h3-9,12-13H,2,11H2,1H3
InChIKeyGTSNMMRGPHSFCQ-UHFFFAOYSA-N
XLogP3.77
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-formylindole-5-carbonitrile
CID 53415945
5-methyl-1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 155672688
1-ethyl-5-methoxyindole-3-carbaldehyde
CID 3162229
6-methoxy-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
CID 141464853
3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
CID 156780220
1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 18973550
4-[(2-chloro-6-ethoxybenzimidazol-1-yl)methyl]benzonitrile
CID 155143110
4-ethoxy-3,5-diformylbenzonitrile
CID 171031042
ethyl 2-(5-ethoxy-3-formylindol-1-yl)-2-methylpropanoate
CID 110832186
4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484983
3-formyl-1-methylphosphanylindole-5-carbonitrile
CID 143239411
4-[[5-(4-chlorophenoxy)-3-[4-[3-(diethylamino)propoxy]benzoyl]indol-1-yl]methyl]benzonitrile
CID 142720901

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile (CID 110832178) is 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile is CCOc1ccc2c(c1)c(C=O)cn2Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile?
The InChIKey is GTSNMMRGPHSFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-2-23-17-7-8-19-18(9-17)16(13-22)12-21(19)11-15-5-3-14(10-20)4-6-15/h3-9,12-13H,2,11H2,1H3.
What are the key properties of 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile?
4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 110832178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).