2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid

C19H16BrFN2O3S — CID 166333876

IUPAC2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
SMILESCSc1cc(Br)ccc1C(=O)NC(Cc1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C19H16BrFN2O3S/c1-27-16-8-11(20)5-6-12(16)18(24)23-15(19(25)26)7-10-9-22-14-4-2-3-13(21)17(10)14/h2-6,8-9,15,22H,7H2,1H3,(H,23,24)(H,25,26)
InChIKeyUUSICRSRLSYUSR-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.22
Rot. Bonds6

About 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid

2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 166333876) has the molecular formula C19H16BrFN2O3S and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID166333876
Molecular FormulaC19H16BrFN2O3S
Molecular Weight451.32 g/mol
Exact Mass450.00
IUPAC Name2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
SMILESCSc1cc(Br)ccc1C(=O)NC(Cc1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C19H16BrFN2O3S/c1-27-16-8-11(20)5-6-12(16)18(24)23-15(19(25)26)7-10-9-22-14-4-2-3-13(21)17(10)14/h2-6,8-9,15,22H,7H2,1H3,(H,23,24)(H,25,26)
InChIKeyUUSICRSRLSYUSR-UHFFFAOYSA-N
XLogP4.22
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
CID 167862017
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167733017
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
1-(4-fluoro-1H-indol-3-yl)-4-methyl-2-(phosphanylamino)pentan-3-one
CID 177194442
(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339906
(2S)-2-[(8-fluoroquinoline-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 72893307
(2,4-dibromophenyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 107950019
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid (CID 166333876) is 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid is CSc1cc(Br)ccc1C(=O)NC(Cc1c[nH]c2cccc(F)c12)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is UUSICRSRLSYUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O3S/c1-27-16-8-11(20)5-6-12(16)18(24)23-15(19(25)26)7-10-9-22-14-4-2-3-13(21)17(10)14/h2-6,8-9,15,22H,7H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid?
2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 451.32 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 166333876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).