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3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride

C20H22Cl3F2N3 — CID 157152744

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride
SMILESC.CCc1ccc2[nH]cc(Cl)c2c1F.Cl.NCc1ccc2[nH]cc(Cl)c2c1F
InChIInChI=1S/C10H9ClFN.C9H8ClFN2.CH4.ClH/c1-2-6-3-4-8-9(10(6)12)7(11)5-13-8;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7;;/h3-5,13H,2H2,1H3;1-2,4,13H,3,12H2;1H4;1H
InChIKeyRBDQMSKRHUNIEK-UHFFFAOYSA-N
MW448.77 g/mol
LogP7.00
Rot. Bonds2

About 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride

3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride (PubChem CID 157152744) has the molecular formula C20H22Cl3F2N3 and a molecular weight of 448.77 g/mol. Its IUPAC name is 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride.

Molecular Properties

Compound Name3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride
PubChem CID157152744
Molecular FormulaC20H22Cl3F2N3
Molecular Weight448.77 g/mol
Exact Mass447.08
IUPAC Name3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride
SMILESC.CCc1ccc2[nH]cc(Cl)c2c1F.Cl.NCc1ccc2[nH]cc(Cl)c2c1F
InChIInChI=1S/C10H9ClFN.C9H8ClFN2.CH4.ClH/c1-2-6-3-4-8-9(10(6)12)7(11)5-13-8;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7;;/h3-5,13H,2H2,1H3;1-2,4,13H,3,12H2;1H4;1H
InChIKeyRBDQMSKRHUNIEK-UHFFFAOYSA-N
XLogP7.00
TPSA57.60 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.77
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride?
The IUPAC name of 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride (CID 157152744) is 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride.
What is the SMILES notation for 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride?
The canonical SMILES for 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride is C.CCc1ccc2[nH]cc(Cl)c2c1F.Cl.NCc1ccc2[nH]cc(Cl)c2c1F.
What is the InChIKey of 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride?
The InChIKey is RBDQMSKRHUNIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN.C9H8ClFN2.CH4.ClH/c1-2-6-3-4-8-9(10(6)12)7(11)5-13-8;10-6-4-13-7-2-1-5(3-12)9(11)8(6)7;;/h3-5,13H,2H2,1H3;1-2,4,13H,3,12H2;1H4;1H.
What are the key properties of 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride?
3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride has a molecular weight of 448.77 g/mol, XLogP of 7.00, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-4-fluoro-1H-indole;(3-chloro-4-fluoro-1H-indol-5-yl)methanamine;methane;hydrochloride is sourced from PubChem (CID 157152744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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