3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid

C15H15FN2O4 — CID 167733017

IUPAC3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(Cc1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C15H15FN2O4/c1-2-6-22-15(21)18-12(14(19)20)7-9-8-17-11-5-3-4-10(16)13(9)11/h2-5,8,12,17H,1,6-7H2,(H,18,21)(H,19,20)
InChIKeyDFCDPQNMMMEKMA-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.21
Rot. Bonds6

About 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid

3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 167733017) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID167733017
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(Cc1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C15H15FN2O4/c1-2-6-22-15(21)18-12(14(19)20)7-9-8-17-11-5-3-4-10(16)13(9)11/h2-5,8,12,17H,1,6-7H2,(H,18,21)(H,19,20)
InChIKeyDFCDPQNMMMEKMA-UHFFFAOYSA-N
XLogP2.21
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
CID 167862017
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
CID 166333876
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid
CID 174205971
(2S)-3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethoxycarbonylamino)propanoic acid
CID 54197269
(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11036086
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
benzyl N-[1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-fluoro-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 91589636

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid (CID 167733017) is 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)NC(Cc1c[nH]c2cccc(F)c12)C(=O)O.
What is the InChIKey of 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is DFCDPQNMMMEKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-2-6-22-15(21)18-12(14(19)20)7-9-8-17-11-5-3-4-10(16)13(9)11/h2-5,8,12,17H,1,6-7H2,(H,18,21)(H,19,20).
What are the key properties of 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 306.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 167733017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).