4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile

C18H17N3 — CID 102909627

IUPAC4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCc1ccc2[nH]ccc2c1)c1ccc(C#N)cc1
InChIInChI=1S/C18H17N3/c1-13(16-5-2-14(11-19)3-6-16)21-12-15-4-7-18-17(10-15)8-9-20-18/h2-10,13,20-21H,12H2,1H3
InChIKeyLKCRUJIWORIRSH-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.89
Rot. Bonds4

About 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile

4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile (PubChem CID 102909627) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile
PubChem CID102909627
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCc1ccc2[nH]ccc2c1)c1ccc(C#N)cc1
InChIInChI=1S/C18H17N3/c1-13(16-5-2-14(11-19)3-6-16)21-12-15-4-7-18-17(10-15)8-9-20-18/h2-10,13,20-21H,12H2,1H3
InChIKeyLKCRUJIWORIRSH-UHFFFAOYSA-N
XLogP3.89
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)-N-(1H-indol-5-ylmethyl)ethanamine
CID 102909354
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
N-(1H-indol-6-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 102910050
(1S)-1-(4-chlorophenyl)-N-(1H-indol-6-ylmethyl)ethanamine
CID 102911528
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
N-(1H-indol-6-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 102911336
4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
CID 43123252
1-(2,5-dimethylphenyl)-N-(1H-indol-5-ylmethyl)ethanamine
CID 102909779
4-[hydroxy(1H-indol-5-yl)methyl]benzonitrile
CID 115480990
4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
CID 119114921
4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
CID 54897525
4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
CID 62758592

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile (CID 102909627) is 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile is CC(NCc1ccc2[nH]ccc2c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile?
The InChIKey is LKCRUJIWORIRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-13(16-5-2-14(11-19)3-6-16)21-12-15-4-7-18-17(10-15)8-9-20-18/h2-10,13,20-21H,12H2,1H3.
What are the key properties of 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile?
4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile has a molecular weight of 275.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile is sourced from PubChem (CID 102909627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).