methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C21H19N3O4 — CID 41409441

IUPACmethyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O4/c1-27-21(26)19(10-15-12-23-18-5-3-2-4-17(15)18)24-20(25)13-28-16-8-6-14(11-22)7-9-16/h2-9,12,19,23H,10,13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyRUWJOZNFJOXUDS-IBGZPJMESA-N
MW377.40 g/mol
LogP2.32
Rot. Bonds7

About methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 41409441) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID41409441
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O4/c1-27-21(26)19(10-15-12-23-18-5-3-2-4-17(15)18)24-20(25)13-28-16-8-6-14(11-22)7-9-16/h2-9,12,19,23H,10,13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyRUWJOZNFJOXUDS-IBGZPJMESA-N
XLogP2.32
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 9229575
methyl (2S)-2-[(2-dibenzofuran-2-yloxyacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 51660269
methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22108432
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 41409441) is methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C#N)cc1.
What is the InChIKey of methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is RUWJOZNFJOXUDS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-21(26)19(10-15-12-23-18-5-3-2-4-17(15)18)24-20(25)13-28-16-8-6-14(11-22)7-9-16/h2-9,12,19,23H,10,13H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 377.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 41409441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).