ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate

C21H21ClN2O3 — CID 166376573

IUPACethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc2cc(C)c(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN2O3/c1-3-27-21(26)19(10-14-7-5-4-6-8-14)24-20(25)18-11-15-9-13(2)16(22)12-17(15)23-18/h4-9,11-12,19,23H,3,10H2,1-2H3,(H,24,25)
InChIKeyWVOARWJSQNJUFC-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.03
Rot. Bonds6

About ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate

ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate (PubChem CID 166376573) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
PubChem CID166376573
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Nameethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc2cc(C)c(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN2O3/c1-3-27-21(26)19(10-14-7-5-4-6-8-14)24-20(25)18-11-15-9-13(2)16(22)12-17(15)23-18/h4-9,11-12,19,23H,3,10H2,1-2H3,(H,24,25)
InChIKeyWVOARWJSQNJUFC-UHFFFAOYSA-N
XLogP4.03
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 44591981
ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 59753673
ethyl 2-[[2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 101132825
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
CID 70120137
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1H-indole-2-carboxamide
CID 57291957
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11431698
ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane
CID 159797565
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate (CID 166376573) is ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc2cc(C)c(Cl)cc2[nH]1.
What is the InChIKey of ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is WVOARWJSQNJUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-3-27-21(26)19(10-14-7-5-4-6-8-14)24-20(25)18-11-15-9-13(2)16(22)12-17(15)23-18/h4-9,11-12,19,23H,3,10H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate?
ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 384.86 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 166376573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).