(2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid

C16H17ClN2O5 — CID 154350626

IUPAC(2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
SMILESCCOC(=O)CC(=O)N[C@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)O
InChIInChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23)/t12-/m1/s1
InChIKeyDWVLUSJVGYOTDB-GFCCVEGCSA-N
MW352.77 g/mol
LogP1.89
Rot. Bonds7

About (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid

(2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid (PubChem CID 154350626) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
PubChem CID154350626
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name(2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
SMILESCCOC(=O)CC(=O)N[C@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)O
InChIInChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23)/t12-/m1/s1
InChIKeyDWVLUSJVGYOTDB-GFCCVEGCSA-N
XLogP1.89
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 131751011
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
2-(ethoxycarbonylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]propanoic acid
CID 174205971
N-butan-2-yl-2-(4-chloro-1H-indol-3-yl)acetamide
CID 110848452
propyl 2-(4-chloro-1H-indol-3-yl)acetate
CID 71346867
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
1-(4-chloro-1H-indol-3-yl)propan-2-amine
CID 12832
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)-1H-indol-3-yl]propanoate
CID 15172351
3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167733017
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid (CID 154350626) is (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid is CCOC(=O)CC(=O)N[C@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)O.
What is the InChIKey of (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid?
The InChIKey is DWVLUSJVGYOTDB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid?
(2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid has a molecular weight of 352.77 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid is sourced from PubChem (CID 154350626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).