2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine

C16H16ClN3 — CID 102917723

IUPAC2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine
SMILESNCCc1ccc2ccn(Cc3ccncc3Cl)c2c1
InChIInChI=1S/C16H16ClN3/c17-15-10-19-7-4-14(15)11-20-8-5-13-2-1-12(3-6-18)9-16(13)20/h1-2,4-5,7-10H,3,6,11,18H2
InChIKeyKQUVFBRAPRHERN-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.24
Rot. Bonds4

About 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine

2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine (PubChem CID 102917723) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine
PubChem CID102917723
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine
SMILESNCCc1ccc2ccn(Cc3ccncc3Cl)c2c1
InChIInChI=1S/C16H16ClN3/c17-15-10-19-7-4-14(15)11-20-8-5-13-2-1-12(3-6-18)9-16(13)20/h1-2,4-5,7-10H,3,6,11,18H2
InChIKeyKQUVFBRAPRHERN-UHFFFAOYSA-N
XLogP3.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2,3-dichlorophenyl)methyl]indol-6-yl]ethanamine
CID 107309943
[1-[(3-chloro-4-pyridinyl)methyl]indol-5-yl]methanol
CID 102912875
2-[1-[(2-chloro-3-fluorophenyl)methyl]indol-6-yl]ethanamine
CID 102917786
2-[1-[(5-bromo-2-pyridinyl)methyl]indol-6-yl]ethanamine
CID 102917767
2-[1-[(1-methyltriazol-4-yl)methyl]indol-6-yl]ethanamine
CID 107053881
1-[(3-chloro-4-pyridinyl)methyl]-7-ethylindole
CID 116618712
2-[1-(2-phenoxyethyl)indol-6-yl]ethanamine
CID 102917753
[1-[(3-chloro-4-pyridinyl)methyl]indol-7-yl]methanol
CID 102912293
2-[1-(2-propylsulfonylethyl)indol-6-yl]ethanamine
CID 106720970
N-[[1-(pyridin-4-ylmethyl)indol-6-yl]methyl]propan-1-amine
CID 102916765
2-[1-[(3-chloro-4-pyridinyl)methyl]imidazol-4-yl]ethanamine
CID 79982812
1-[(2-chloro-4-methylphenyl)methyl]indol-6-amine
CID 106863378

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine?
The IUPAC name of 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine (CID 102917723) is 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine.
What is the SMILES notation for 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine?
The canonical SMILES for 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine is NCCc1ccc2ccn(Cc3ccncc3Cl)c2c1.
What is the InChIKey of 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine?
The InChIKey is KQUVFBRAPRHERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c17-15-10-19-7-4-14(15)11-20-8-5-13-2-1-12(3-6-18)9-16(13)20/h1-2,4-5,7-10H,3,6,11,18H2.
What are the key properties of 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine?
2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine has a molecular weight of 285.78 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-pyridinyl)methyl]indol-6-yl]ethanamine is sourced from PubChem (CID 102917723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).