2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal

C24H29F2N3O2 — CID 153365983

IUPAC2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal
SMILESCN(C)C(C=O)Cc1c[nH]c2cc(F)ccc12.CN(C)C(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN2O.C11H14FNO/c1-16(2)11(8-17)5-9-7-15-13-6-10(14)3-4-12(9)13;1-13(2)11(8-14)7-9-3-5-10(12)6-4-9/h3-4,6-8,11,15H,5H2,1-2H3;3-6,8,11H,7H2,1-2H3
InChIKeyLJNUPNXYEASJEF-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.48
Rot. Bonds8

About 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal

2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal (PubChem CID 153365983) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal.

Molecular Properties

Compound Name2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal
PubChem CID153365983
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal
SMILESCN(C)C(C=O)Cc1c[nH]c2cc(F)ccc12.CN(C)C(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN2O.C11H14FNO/c1-16(2)11(8-17)5-9-7-15-13-6-10(14)3-4-12(9)13;1-13(2)11(8-14)7-9-3-5-10(12)6-4-9/h3-4,6-8,11,15H,5H2,1-2H3;3-6,8,11H,7H2,1-2H3
InChIKeyLJNUPNXYEASJEF-UHFFFAOYSA-N
XLogP3.48
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(3-fluorophenyl)propanal
CID 153365938
2-(dimethylamino)-N-[1-(4-ethylphenyl)-3-oxopropan-2-yl]-3-(6-fluoro-1H-indol-3-yl)-N-methylpropanamide
CID 153365976
1-(6-fluoro-1H-indol-3-yl)butan-2-amine;hydrochloride
CID 86018044
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
CID 167015185
2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide
CID 145225925
2-(dimethylamino)-3-(4-hydroxyphenyl)propanal
CID 177035861
N,N-diethyl-2-(6-fluoro-1H-indol-3-yl)ethanamine;hydrochloride
CID 17370
2-(dimethylamino)-3-phenylpropanal
CID 19361863
3-[[2-(6-fluoro-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228796
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329
(2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
CID 171439337
4-(6-fluoro-1H-indol-3-yl)butan-2-one
CID 28806457

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal?
The IUPAC name of 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal (CID 153365983) is 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal.
What is the SMILES notation for 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal?
The canonical SMILES for 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal is CN(C)C(C=O)Cc1c[nH]c2cc(F)ccc12.CN(C)C(C=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal?
The InChIKey is LJNUPNXYEASJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O.C11H14FNO/c1-16(2)11(8-17)5-9-7-15-13-6-10(14)3-4-12(9)13;1-13(2)11(8-14)7-9-3-5-10(12)6-4-9/h3-4,6-8,11,15H,5H2,1-2H3;3-6,8,11H,7H2,1-2H3.
What are the key properties of 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal?
2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal has a molecular weight of 429.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal is sourced from PubChem (CID 153365983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).