[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate

C21H19ClN2O4 — CID 7827101

IUPAC[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
SMILESC[C@@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19ClN2O4/c1-13(20(26)17-12-24-18-5-3-2-4-16(17)18)28-19(25)10-11-23-21(27)14-6-8-15(22)9-7-14/h2-9,12-13,24H,10-11H2,1H3,(H,23,27)/t13-/m1/s1
InChIKeyTTYMZNXFRRQWHH-CYBMUJFWSA-N
MW398.85 g/mol
LogP3.76
Rot. Bonds7

About [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 7827101) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
PubChem CID7827101
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
SMILESC[C@@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19ClN2O4/c1-13(20(26)17-12-24-18-5-3-2-4-16(17)18)28-19(25)10-11-23-21(27)14-6-8-15(22)9-7-14/h2-9,12-13,24H,10-11H2,1H3,(H,23,27)/t13-/m1/s1
InChIKeyTTYMZNXFRRQWHH-CYBMUJFWSA-N
XLogP3.76
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877594
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 42984097
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate
CID 95316821
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676157
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822583
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822588
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate (CID 7827101) is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate is C[C@@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is TTYMZNXFRRQWHH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-13(20(26)17-12-24-18-5-3-2-4-16(17)18)28-19(25)10-11-23-21(27)14-6-8-15(22)9-7-14/h2-9,12-13,24H,10-11H2,1H3,(H,23,27)/t13-/m1/s1.
What are the key properties of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate?
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 398.85 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7827101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).