ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C21H21ClN2O4 — CID 4140463

IUPACethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25)
InChIKeyNPOZQZFWCWCTDP-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.49
Rot. Bonds8

About ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate

ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 4140463) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID4140463
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Nameethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25)
InChIKeyNPOZQZFWCWCTDP-UHFFFAOYSA-N
XLogP3.49
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 2450324
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2464912
N-(4-methoxybenzoyl)tryptophan
CID 2787197
3-(1H-indol-3-yl)-N-(2-phenoxyethyl)propanamide
CID 4879910
Boc-trp-obzl
CID 10318477
2-Acetylamino-3-(1H-indol-3-yl)-propionic acid 3,5-dimethyl-benzyl ester
CID 10473960
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 164513565
(125I)Gti
CID 73755035
2-(2-chloro-6-fluorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 2989330
N-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetyl}tryptophan
CID 3622216
3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid
CID 3622222
N-(5-chloro-2-methoxyphenyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4215147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 4140463) is ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is NPOZQZFWCWCTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 400.86 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4140463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).