4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile

C19H16N4O — CID 24850006

IUPAC4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
SMILESCOc1ccc2[nH]cc(CCNc3ccc(C#N)c(C#N)c3)c2c1
InChIInChI=1S/C19H16N4O/c1-24-17-4-5-19-18(9-17)14(12-23-19)6-7-22-16-3-2-13(10-20)15(8-16)11-21/h2-5,8-9,12,22-23H,6-7H2,1H3
InChIKeyYFYATDIVGDIWGR-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.57
Rot. Bonds5

About 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile

4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile (PubChem CID 24850006) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
PubChem CID24850006
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
SMILESCOc1ccc2[nH]cc(CCNc3ccc(C#N)c(C#N)c3)c2c1
InChIInChI=1S/C19H16N4O/c1-24-17-4-5-19-18(9-17)14(12-23-19)6-7-22-16-3-2-13(10-20)15(8-16)11-21/h2-5,8-9,12,22-23H,6-7H2,1H3
InChIKeyYFYATDIVGDIWGR-UHFFFAOYSA-N
XLogP3.57
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(5-methoxy-1H-indol-3-yl)methyl]aniline
CID 20509727
2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile
CID 19837019
2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
CID 24850653
4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789219
1,1,2,2-tetradeuterio-2-(difluoromethoxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamine
CID 176862197
2,2-dideuterio-2-(difluoromethoxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamine
CID 176862192
5-methoxy-3-(3,3,3-trifluoropropyl)-1H-indole
CID 102104245
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
2-dimethylphosphoryl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]aniline
CID 167890692
3,4-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 2988177
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 142888234
N-deuterio-N-[2-(difluoromethoxy)ethyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine
CID 176862230

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile (CID 24850006) is 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile is COc1ccc2[nH]cc(CCNc3ccc(C#N)c(C#N)c3)c2c1.
What is the InChIKey of 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile?
The InChIKey is YFYATDIVGDIWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-24-17-4-5-19-18(9-17)14(12-23-19)6-7-22-16-3-2-13(10-20)15(8-16)11-21/h2-5,8-9,12,22-23H,6-7H2,1H3.
What are the key properties of 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile?
4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 24850006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).