1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile

C18H25N3 — CID 107916926

IUPAC1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile
SMILESCCCCCC(C)NCCn1ccc2ccc(C#N)cc21
InChIInChI=1S/C18H25N3/c1-3-4-5-6-15(2)20-10-12-21-11-9-17-8-7-16(14-19)13-18(17)21/h7-9,11,13,15,20H,3-6,10,12H2,1-2H3
InChIKeyBMBJNXGGTSDXNS-UHFFFAOYSA-N
MW283.42 g/mol
LogP4.07
Rot. Bonds8

About 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile

1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile (PubChem CID 107916926) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile
PubChem CID107916926
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile
SMILESCCCCCC(C)NCCn1ccc2ccc(C#N)cc21
InChIInChI=1S/C18H25N3/c1-3-4-5-6-15(2)20-10-12-21-11-9-17-8-7-16(14-19)13-18(17)21/h7-9,11,13,15,20H,3-6,10,12H2,1-2H3
InChIKeyBMBJNXGGTSDXNS-UHFFFAOYSA-N
XLogP4.07
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.07
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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Related Compounds

1-[2-(1-thiophen-2-ylethylamino)ethyl]indole-6-carbonitrile
CID 107916964
1-(2-propan-2-yloxyethyl)indole-6-carbonitrile
CID 107917142
1-(3-hydroxypropyl)indole-6-carbonitrile
CID 15490884
N-[2-(4-methoxyindol-1-yl)ethyl]heptan-2-amine
CID 83164895
N-[2-(6-methylindol-1-yl)ethyl]butan-2-amine
CID 62562519
1-(2-propylsulfonylethyl)indole-6-carbonitrile
CID 107917116
1-(2-ethylbutyl)indole-6-carbonitrile
CID 114015638
N-[2-(7-ethylindol-1-yl)ethyl]heptan-2-amine
CID 63504333
ethanol;1-ethylindole-6-carbonitrile
CID 143239367
1-pent-4-enylindole-6-carbonitrile
CID 107917054
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
1-[2-[(2-methylcyclohexyl)amino]ethyl]indole-6-carbonitrile
CID 107916927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile?
The IUPAC name of 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile (CID 107916926) is 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile?
The canonical SMILES for 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile is CCCCCC(C)NCCn1ccc2ccc(C#N)cc21.
What is the InChIKey of 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile?
The InChIKey is BMBJNXGGTSDXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-3-4-5-6-15(2)20-10-12-21-11-9-17-8-7-16(14-19)13-18(17)21/h7-9,11,13,15,20H,3-6,10,12H2,1-2H3.
What are the key properties of 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile?
1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile has a molecular weight of 283.42 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile is sourced from PubChem (CID 107916926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).