3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile

C20H22N4 — CID 10313828

IUPAC3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile
SMILESCCN(CCCCc1c[nH]c2ccc(C#N)cc12)c1cccnc1
InChIInChI=1S/C20H22N4/c1-2-24(18-7-5-10-22-15-18)11-4-3-6-17-14-23-20-9-8-16(13-21)12-19(17)20/h5,7-10,12,14-15,23H,2-4,6,11H2,1H3
InChIKeyXHDCVDUTSJYLPP-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.28
Rot. Bonds7

About 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile

3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile (PubChem CID 10313828) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile
PubChem CID10313828
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile
SMILESCCN(CCCCc1c[nH]c2ccc(C#N)cc12)c1cccnc1
InChIInChI=1S/C20H22N4/c1-2-24(18-7-5-10-22-15-18)11-4-3-6-17-14-23-20-9-8-16(13-21)12-19(17)20/h5,7-10,12,14-15,23H,2-4,6,11H2,1H3
InChIKeyXHDCVDUTSJYLPP-UHFFFAOYSA-N
XLogP4.28
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile (CID 10313828) is 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile is CCN(CCCCc1c[nH]c2ccc(C#N)cc12)c1cccnc1.
What is the InChIKey of 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile?
The InChIKey is XHDCVDUTSJYLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-2-24(18-7-5-10-22-15-18)11-4-3-6-17-14-23-20-9-8-16(13-21)12-19(17)20/h5,7-10,12,14-15,23H,2-4,6,11H2,1H3.
What are the key properties of 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile?
3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile has a molecular weight of 318.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 10313828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).