diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate

C78H83N9O18 — CID 158547189

IUPACdiethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate
SMILESCC1(C)CNC(=O)c2cc3ccc(C(=O)O)cc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)(C)C#N)c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC#N)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)C(C)(C)CNC3=O
InChIInChI=1S/C18H20N2O4.C16H16N2O4.C16H18N2O3.C14H14N2O3.C14H15NO4/c1-5-23-16(21)13-8-7-12-9-15(17(22)24-6-2)20(14(12)10-13)18(3,4)11-19;1-3-21-15(19)12-6-5-11-9-14(16(20)22-4-2)18(8-7-17)13(11)10-12;1-4-21-15(20)11-6-5-10-7-13-14(19)17-9-16(2,3)18(13)12(10)8-11;1-14(2)7-15-12(17)11-5-8-3-4-9(13(18)19)6-10(8)16(11)14;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10/h7-10H,5-6H2,1-4H3;5-6,9-10H,3-4,8H2,1-2H3;5-8H,4,9H2,1-3H3,(H,17,19);3-6H,7H2,1-2H3,(H,15,17)(H,18,19);5-8,15H,3-4H2,1-2H3
InChIKeyHPGOPBPTNRRVFF-UHFFFAOYSA-N
MW1434.57 g/mol
LogP12.41
Rot. Bonds17

About diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate

diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate (PubChem CID 158547189) has the molecular formula C78H83N9O18 and a molecular weight of 1434.57 g/mol. Its IUPAC name is diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate.

Molecular Properties

Compound Namediethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate
PubChem CID158547189
Molecular FormulaC78H83N9O18
Molecular Weight1434.57 g/mol
Exact Mass1433.59
IUPAC Namediethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate
SMILESCC1(C)CNC(=O)c2cc3ccc(C(=O)O)cc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)(C)C#N)c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC#N)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)C(C)(C)CNC3=O
InChIInChI=1S/C18H20N2O4.C16H16N2O4.C16H18N2O3.C14H14N2O3.C14H15NO4/c1-5-23-16(21)13-8-7-12-9-15(17(22)24-6-2)20(14(12)10-13)18(3,4)11-19;1-3-21-15(19)12-6-5-11-9-14(16(20)22-4-2)18(8-7-17)13(11)10-12;1-4-21-15(20)11-6-5-10-7-13-14(19)17-9-16(2,3)18(13)12(10)8-11;1-14(2)7-15-12(17)11-5-8-3-4-9(13(18)19)6-10(8)16(11)14;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10/h7-10H,5-6H2,1-4H3;5-6,9-10H,3-4,8H2,1-2H3;5-8H,4,9H2,1-3H3,(H,17,19);3-6H,7H2,1-2H3,(H,15,17)(H,18,19);5-8,15H,3-4H2,1-2H3
InChIKeyHPGOPBPTNRRVFF-UHFFFAOYSA-N
XLogP12.41
TPSA362.69 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.57
LogP ≤ 512.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate with MolForge

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Related Compounds

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
lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide;(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide;ethyl 4-(trifluoromethyl)-1H-indole-2-carboxylate;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;4-(trifluoromethyl)-1H-indole-2-carboxylic acid;hydroxide;hydrate;hydrochloride
CID 163737154
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
methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10394954
methyl 6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10483430
6-[6-[6-[6-[[(2E)-1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 22890084
tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 69345077
6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 90794176
ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 91300807
6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 137518585
6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 146641549
ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate;ethyl 5-amino-1-methylindole-2-carboxylate;1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 157099749

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate?
The IUPAC name of diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate (CID 158547189) is diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate.
What is the SMILES notation for diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate?
The canonical SMILES for diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate is CC1(C)CNC(=O)c2cc3ccc(C(=O)O)cc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)(C)C#N)c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC#N)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)C(C)(C)CNC3=O.
What is the InChIKey of diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate?
The InChIKey is HPGOPBPTNRRVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.C16H16N2O4.C16H18N2O3.C14H14N2O3.C14H15NO4/c1-5-23-16(21)13-8-7-12-9-15(17(22)24-6-2)20(14(12)10-13)18(3,4)11-19;1-3-21-15(19)12-6-5-11-9-14(16(20)22-4-2)18(8-7-17)13(11)10-12;1-4-21-15(20)11-6-5-10-7-13-14(19)17-9-16(2,3)18(13)12(10)8-11;1-14(2)7-15-12(17)11-5-8-3-4-9(13(18)19)6-10(8)16(11)14;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10/h7-10H,5-6H2,1-4H3;5-6,9-10H,3-4,8H2,1-2H3;5-8H,4,9H2,1-3H3,(H,17,19);3-6H,7H2,1-2H3,(H,15,17)(H,18,19);5-8,15H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate?
diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate has a molecular weight of 1434.57 g/mol, XLogP of 12.41, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(cyanomethyl)indole-2,6-dicarboxylate;diethyl 1-(2-cyanopropan-2-yl)indole-2,6-dicarboxylate;diethyl 1H-indole-2,6-dicarboxylate;4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylic acid;ethyl 4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxylate is sourced from PubChem (CID 158547189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).