diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid

C59H61N7O14 — CID 158153634

IUPACdiethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid
SMILESCC1CNC(=O)c2cc3ccc(C(=O)O)cc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C#N)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)C(C)CNC3=O
InChIInChI=1S/C17H18N2O4.C15H16N2O3.C14H15NO4.C13H12N2O3/c1-4-22-16(20)13-7-6-12-8-15(17(21)23-5-2)19(11(3)10-18)14(12)9-13;1-3-20-15(19)11-5-4-10-6-13-14(18)16-8-9(2)17(13)12(10)7-11;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;1-7-6-14-12(16)11-4-8-2-3-9(13(17)18)5-10(8)15(7)11/h6-9,11H,4-5H2,1-3H3;4-7,9H,3,8H2,1-2H3,(H,16,18);5-8,15H,3-4H2,1-2H3;2-5,7H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyFVKPZRIEXIWZAR-UHFFFAOYSA-N
MW1092.17 g/mol
LogP9.37
Rot. Bonds12

About diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid

diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid (PubChem CID 158153634) has the molecular formula C59H61N7O14 and a molecular weight of 1092.17 g/mol. Its IUPAC name is diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid.

Molecular Properties

Compound Namediethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid
PubChem CID158153634
Molecular FormulaC59H61N7O14
Molecular Weight1092.17 g/mol
Exact Mass1091.43
IUPAC Namediethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid
SMILESCC1CNC(=O)c2cc3ccc(C(=O)O)cc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C#N)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)C(C)CNC3=O
InChIInChI=1S/C17H18N2O4.C15H16N2O3.C14H15NO4.C13H12N2O3/c1-4-22-16(20)13-7-6-12-8-15(17(21)23-5-2)19(11(3)10-18)14(12)9-13;1-3-20-15(19)11-5-4-10-6-13-14(18)16-8-9(2)17(13)12(10)7-11;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;1-7-6-14-12(16)11-4-8-2-3-9(13(17)18)5-10(8)15(7)11/h6-9,11H,4-5H2,1-3H3;4-7,9H,3,8H2,1-2H3,(H,16,18);5-8,15H,3-4H2,1-2H3;2-5,7H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyFVKPZRIEXIWZAR-UHFFFAOYSA-N
XLogP9.37
TPSA281.37 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.17
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid with MolForge

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Related Compounds

methyl 3-[N-[1-ethyl-2-(4-methylpiperazine-1-carbonyl)indol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 145956490
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
ethyl 1-[1-[benzoyl-[(4-ethylphenyl)methyl]amino]-2-(tert-butylamino)-2-oxoethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 168297559
2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid
CID 171347414
3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948262
2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72949354
2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 130409681
3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 130409833
lithium;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;ethyl 4-(trifluoromethyl)-1H-indole-2-carboxylate;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[4-(trifluoromethyl)-1H-indole-2-carbonyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;4-(trifluoromethyl)-1H-indole-2-carboxylic acid;hydroxide;hydrate;hydrochloride
CID 167596890
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
CID 170539677
1,2-Bis[2-ethoxycarbonyl-3-(2-phthalimidoethyl)indol-5-yl]ethane
CID 13397863

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid?
The IUPAC name of diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid (CID 158153634) is diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid.
What is the SMILES notation for diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid?
The canonical SMILES for diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid is CC1CNC(=O)c2cc3ccc(C(=O)O)cc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C#N)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)C(C)CNC3=O.
What is the InChIKey of diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid?
The InChIKey is FVKPZRIEXIWZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4.C15H16N2O3.C14H15NO4.C13H12N2O3/c1-4-22-16(20)13-7-6-12-8-15(17(21)23-5-2)19(11(3)10-18)14(12)9-13;1-3-20-15(19)11-5-4-10-6-13-14(18)16-8-9(2)17(13)12(10)7-11;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;1-7-6-14-12(16)11-4-8-2-3-9(13(17)18)5-10(8)15(7)11/h6-9,11H,4-5H2,1-3H3;4-7,9H,3,8H2,1-2H3,(H,16,18);5-8,15H,3-4H2,1-2H3;2-5,7H,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid?
diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid has a molecular weight of 1092.17 g/mol, XLogP of 9.37, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(1-cyanoethyl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;ethyl 4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid is sourced from PubChem (CID 158153634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).