2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine

C21H23Cl2FN2 — CID 166912317

IUPAC2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine
SMILESCC(C)(C)Cc1cn(CCN)c2ccc(-c3c(Cl)cc(F)cc3Cl)cc12
InChIInChI=1S/C21H23Cl2FN2/c1-21(2,3)11-14-12-26(7-6-25)19-5-4-13(8-16(14)19)20-17(22)9-15(24)10-18(20)23/h4-5,8-10,12H,6-7,11,25H2,1-3H3
InChIKeyKLHJDLMCAVUKNW-UHFFFAOYSA-N
MW393.33 g/mol
LogP6.30
Rot. Bonds4

About 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine

2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine (PubChem CID 166912317) has the molecular formula C21H23Cl2FN2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine
PubChem CID166912317
Molecular FormulaC21H23Cl2FN2
Molecular Weight393.33 g/mol
Exact Mass392.12
IUPAC Name2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine
SMILESCC(C)(C)Cc1cn(CCN)c2ccc(-c3c(Cl)cc(F)cc3Cl)cc12
InChIInChI=1S/C21H23Cl2FN2/c1-21(2,3)11-14-12-26(7-6-25)19-5-4-13(8-16(14)19)20-17(22)9-15(24)10-18(20)23/h4-5,8-10,12H,6-7,11,25H2,1-3H3
InChIKeyKLHJDLMCAVUKNW-UHFFFAOYSA-N
XLogP6.30
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine?
The IUPAC name of 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine (CID 166912317) is 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine.
What is the SMILES notation for 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine?
The canonical SMILES for 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine is CC(C)(C)Cc1cn(CCN)c2ccc(-c3c(Cl)cc(F)cc3Cl)cc12.
What is the InChIKey of 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine?
The InChIKey is KLHJDLMCAVUKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN2/c1-21(2,3)11-14-12-26(7-6-25)19-5-4-13(8-16(14)19)20-17(22)9-15(24)10-18(20)23/h4-5,8-10,12H,6-7,11,25H2,1-3H3.
What are the key properties of 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine?
2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine has a molecular weight of 393.33 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-dichloro-4-fluorophenyl)-3-(2,2-dimethylpropyl)indol-1-yl]ethanamine is sourced from PubChem (CID 166912317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).