2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile

C16H21N3O2 — CID 84817475

IUPAC2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile
SMILESCCOCCCNC(C#N)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H21N3O2/c1-3-21-8-4-7-18-16(10-17)14-11-19-15-6-5-12(20-2)9-13(14)15/h5-6,9,11,16,18-19H,3-4,7-8H2,1-2H3
InChIKeyFSFUNBFBVOIJRE-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.76
Rot. Bonds8

About 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile

2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile (PubChem CID 84817475) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile
PubChem CID84817475
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile
SMILESCCOCCCNC(C#N)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H21N3O2/c1-3-21-8-4-7-18-16(10-17)14-11-19-15-6-5-12(20-2)9-13(14)15/h5-6,9,11,16,18-19H,3-4,7-8H2,1-2H3
InChIKeyFSFUNBFBVOIJRE-UHFFFAOYSA-N
XLogP2.76
TPSA70.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxypropylamino)-2-(1H-indol-3-yl)acetonitrile
CID 84817476
2-(5-methoxy-1H-indol-3-yl)-2-(methylamino)acetonitrile
CID 84817572
2-(5-methoxy-1H-indol-3-yl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817162
3-(2-ethoxyethyl)-5-methoxy-1H-indole
CID 167475271
(1R)-1-(5-methoxy-1H-indol-3-yl)pentan-1-amine
CID 171199728
2-(1H-indol-3-yl)-2-(propylamino)acetonitrile
CID 84816526
3-(5-methoxy-1H-indol-3-yl)-N-methylpentan-1-amine
CID 167471942
(1R)-1-(5-methoxy-1H-indol-3-yl)pentan-1-amine;hydrochloride
CID 171199729
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
2-[cyclohexyl(methyl)amino]-2-(5-methoxy-1H-indol-3-yl)acetonitrile
CID 84757207
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile (CID 84817475) is 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile is CCOCCCNC(C#N)c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile?
The InChIKey is FSFUNBFBVOIJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-21-8-4-7-18-16(10-17)14-11-19-15-6-5-12(20-2)9-13(14)15/h5-6,9,11,16,18-19H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile?
2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile has a molecular weight of 287.36 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-2-(5-methoxy-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 84817475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).