ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid

C15H16F3N3O4 — CID 159826725

IUPACethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2ccn(CC(=O)OCC)c2c1
InChIInChI=1S/C13H15N3O2.C2HF3O2/c1-2-18-12(17)8-16-6-5-9-3-4-10(13(14)15)7-11(9)16;3-2(4,5)1(6)7/h3-7H,2,8H2,1H3,(H3,14,15);(H,6,7)
InChIKeyNMXWHJJFIOWXGA-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.12
Rot. Bonds4

About ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid

ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid (PubChem CID 159826725) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid
PubChem CID159826725
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Nameethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2ccn(CC(=O)OCC)c2c1
InChIInChI=1S/C13H15N3O2.C2HF3O2/c1-2-18-12(17)8-16-6-5-9-3-4-10(13(14)15)7-11(9)16;3-2(4,5)1(6)7/h3-7H,2,8H2,1H3,(H3,14,15);(H,6,7)
InChIKeyNMXWHJJFIOWXGA-UHFFFAOYSA-N
XLogP2.12
TPSA118.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-2-oxoethyl)indole-6-carboxylic acid
CID 24720961
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256
methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
CID 74763851
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
ethyl 2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
CID 68826126
ethyl 2-[6-[(cyclopropylamino)methyl]indol-1-yl]acetate
CID 102916947
[2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate
CID 89388098
1-(2,2,2-trifluoroethyl)indole-6-carboxylic acid
CID 63936802
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 86754677
ethyl 2-(5-carbamimidoyl-2,4-dioxopyrimidin-1-yl)acetate
CID 118972563
ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid (CID 159826725) is ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2ccn(CC(=O)OCC)c2c1.
What is the InChIKey of ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is NMXWHJJFIOWXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C2HF3O2/c1-2-18-12(17)8-16-6-5-9-3-4-10(13(14)15)7-11(9)16;3-2(4,5)1(6)7/h3-7H,2,8H2,1H3,(H3,14,15);(H,6,7).
What are the key properties of ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid?
ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 359.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159826725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).