methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate

C16H15F3N4O3 — CID 102197398

IUPACmethyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2cc(C3(C(F)(F)F)N=N3)ccc12)NC(C)=O
InChIInChI=1S/C16H15F3N4O3/c1-8(24)21-13(14(25)26-2)5-9-7-20-12-6-10(3-4-11(9)12)15(22-23-15)16(17,18)19/h3-4,6-7,13,20H,5H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyPCVWASPOXNFOOJ-ZDUSSCGKSA-N
MW368.32 g/mol
LogP2.57
Rot. Bonds5

About methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate

methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate (PubChem CID 102197398) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate
PubChem CID102197398
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Namemethyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2cc(C3(C(F)(F)F)N=N3)ccc12)NC(C)=O
InChIInChI=1S/C16H15F3N4O3/c1-8(24)21-13(14(25)26-2)5-9-7-20-12-6-10(3-4-11(9)12)15(22-23-15)16(17,18)19/h3-4,6-7,13,20H,5H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyPCVWASPOXNFOOJ-ZDUSSCGKSA-N
XLogP2.57
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid
CID 71504884
(3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 102199985
2-acetamido-3-(6-methoxy-1H-indol-3-yl)propanoic acid
CID 22309405
methyl 2-[(2-amino-3-methoxypropanoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoate
CID 120991876
2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
CID 166609016
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 166609475
methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate
CID 100944705
2-acetamido-3-(6-fluoro-1H-indol-3-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]propanamide
CID 138043634
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate (CID 102197398) is methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate is COC(=O)[C@H](Cc1c[nH]c2cc(C3(C(F)(F)F)N=N3)ccc12)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate?
The InChIKey is PCVWASPOXNFOOJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-8(24)21-13(14(25)26-2)5-9-7-20-12-6-10(3-4-11(9)12)15(22-23-15)16(17,18)19/h3-4,6-7,13,20H,5H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate?
methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate has a molecular weight of 368.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 102197398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).