methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate

C17H15FN2O3S — CID 97062524

IUPACmethyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1c[nH]c2ccc(F)cc12)c1cccs1
InChIInChI=1S/C17H15FN2O3S/c1-23-16(21)8-14(15-3-2-6-24-15)20-17(22)12-9-19-13-5-4-10(18)7-11(12)13/h2-7,9,14,19H,8H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyJEXFDJALIYAXQN-AWEZNQCLSA-N
MW346.38 g/mol
LogP3.40
Rot. Bonds5

About methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate

methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 97062524) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID97062524
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Namemethyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1c[nH]c2ccc(F)cc12)c1cccs1
InChIInChI=1S/C17H15FN2O3S/c1-23-16(21)8-14(15-3-2-6-24-15)20-17(22)12-9-19-13-5-4-10(18)7-11(12)13/h2-7,9,14,19H,8H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyJEXFDJALIYAXQN-AWEZNQCLSA-N
XLogP3.40
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
methyl 3-[(2-chlorofuran-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 106686047
methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
CID 36505907
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
ethyl (3S)-3-(3-fluorophenyl)-3-(1H-indole-3-carbonylamino)propanoate
CID 163773254
methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550
methyl 3-[(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)amino]propanoate
CID 71706440
methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 51930757
methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 56567505
methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
CID 36517458

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate (CID 97062524) is methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NC(=O)c1c[nH]c2ccc(F)cc12)c1cccs1.
What is the InChIKey of methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is JEXFDJALIYAXQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-23-16(21)8-14(15-3-2-6-24-15)20-17(22)12-9-19-13-5-4-10(18)7-11(12)13/h2-7,9,14,19H,8H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate?
methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 346.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(5-fluoro-1H-indole-3-carbonyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 97062524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).