2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid

C16H12ClFN2O4 — CID 167862017

IUPAC2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2cccc(F)c12)C(=O)O)c1ccc(Cl)o1
InChIInChI=1S/C16H12ClFN2O4/c17-13-5-4-12(24-13)15(21)20-11(16(22)23)6-8-7-19-10-3-1-2-9(18)14(8)10/h1-5,7,11,19H,6H2,(H,20,21)(H,22,23)
InChIKeyNONQTUYGSZBAQA-UHFFFAOYSA-N
MW350.73 g/mol
LogP2.98
Rot. Bonds5

About 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid

2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 167862017) has the molecular formula C16H12ClFN2O4 and a molecular weight of 350.73 g/mol. Its IUPAC name is 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID167862017
Molecular FormulaC16H12ClFN2O4
Molecular Weight350.73 g/mol
Exact Mass350.05
IUPAC Name2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2cccc(F)c12)C(=O)O)c1ccc(Cl)o1
InChIInChI=1S/C16H12ClFN2O4/c17-13-5-4-12(24-13)15(21)20-11(16(22)23)6-8-7-19-10-3-1-2-9(18)14(8)10/h1-5,7,11,19H,6H2,(H,20,21)(H,22,23)
InChIKeyNONQTUYGSZBAQA-UHFFFAOYSA-N
XLogP2.98
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-chlorofuran-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 124705268
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
CID 166333876
3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167733017
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
1-(4-fluoro-1H-indol-3-yl)-4-methyl-2-(phosphanylamino)pentan-3-one
CID 177194442
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983176
(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339906
potassium 2-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-fluoro-1H-indol-3-yl)propanoate
CID 146076622
(2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 72893307
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid (CID 167862017) is 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2cccc(F)c12)C(=O)O)c1ccc(Cl)o1.
What is the InChIKey of 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is NONQTUYGSZBAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O4/c17-13-5-4-12(24-13)15(21)20-11(16(22)23)6-8-7-19-10-3-1-2-9(18)14(8)10/h1-5,7,11,19H,6H2,(H,20,21)(H,22,23).
What are the key properties of 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid?
2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 350.73 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 167862017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).