(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid

C13H13BrF3N3O3 — CID 24801996

IUPAC(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](Nc1c[nH]c2ccc(Br)cc12)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12BrN3O.C2HF3O2/c1-6(11(13)16)15-10-5-14-9-3-2-7(12)4-8(9)10;3-2(4,5)1(6)7/h2-6,14-15H,1H3,(H2,13,16);(H,6,7)/t6-;/m0./s1
InChIKeyRNGXBSXBFGOEHP-RGMNGODLSA-N
MW396.16 g/mol
LogP2.85
Rot. Bonds3

About (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 24801996) has the molecular formula C13H13BrF3N3O3 and a molecular weight of 396.16 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID24801996
Molecular FormulaC13H13BrF3N3O3
Molecular Weight396.16 g/mol
Exact Mass395.01
IUPAC Name(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](Nc1c[nH]c2ccc(Br)cc12)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12BrN3O.C2HF3O2/c1-6(11(13)16)15-10-5-14-9-3-2-7(12)4-8(9)10;3-2(4,5)1(6)7/h2-6,14-15H,1H3,(H2,13,16);(H,6,7)/t6-;/m0./s1
InChIKeyRNGXBSXBFGOEHP-RGMNGODLSA-N
XLogP2.85
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.16
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid (CID 24801996) is (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid is C[C@H](Nc1c[nH]c2ccc(Br)cc12)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RNGXBSXBFGOEHP-RGMNGODLSA-N. The full InChI is InChI=1S/C11H12BrN3O.C2HF3O2/c1-6(11(13)16)15-10-5-14-9-3-2-7(12)4-8(9)10;3-2(4,5)1(6)7/h2-6,14-15H,1H3,(H2,13,16);(H,6,7)/t6-;/m0./s1.
What are the key properties of (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 396.16 g/mol, XLogP of 2.85, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24801996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).