bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole

C56H62N6O16 — CID 159759862

IUPACbis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole
SMILESCCOC(=O)C(=O)Cc1cccc(OC)c1[N+](=O)[O-].CCOC(=O)c1cc2cccc(OC)c2[nH]1.CCOC(=O)c1cc2cccc(OC)c2[nH]1.COc1cccc(C)c1[N+](=O)[O-].COc1cccc2cc3n(c12)CCNC3
InChIInChI=1S/C12H14N2O.C12H13NO6.2C12H13NO3.C8H9NO3/c1-15-11-4-2-3-9-7-10-8-13-5-6-14(10)12(9)11;1-3-19-12(15)9(14)7-8-5-4-6-10(18-2)11(8)13(16)17;2*1-3-16-12(14)9-7-8-5-4-6-10(15-2)11(8)13-9;1-6-4-3-5-7(12-2)8(6)9(10)11/h2-4,7,13H,5-6,8H2,1H3;4-6H,3,7H2,1-2H3;2*4-7,13H,3H2,1-2H3;3-5H,1-2H3
InChIKeyNESUTUXYZZQLIK-UHFFFAOYSA-N
MW1075.14 g/mol
LogP9.65
Rot. Bonds15

About bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole

bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole (PubChem CID 159759862) has the molecular formula C56H62N6O16 and a molecular weight of 1075.14 g/mol. Its IUPAC name is bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole.

Molecular Properties

Compound Namebis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole
PubChem CID159759862
Molecular FormulaC56H62N6O16
Molecular Weight1075.14 g/mol
Exact Mass1074.42
IUPAC Namebis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole
SMILESCCOC(=O)C(=O)Cc1cccc(OC)c1[N+](=O)[O-].CCOC(=O)c1cc2cccc(OC)c2[nH]1.CCOC(=O)c1cc2cccc(OC)c2[nH]1.COc1cccc(C)c1[N+](=O)[O-].COc1cccc2cc3n(c12)CCNC3
InChIInChI=1S/C12H14N2O.C12H13NO6.2C12H13NO3.C8H9NO3/c1-15-11-4-2-3-9-7-10-8-13-5-6-14(10)12(9)11;1-3-19-12(15)9(14)7-8-5-4-6-10(18-2)11(8)13(16)17;2*1-3-16-12(14)9-7-8-5-4-6-10(15-2)11(8)13-9;1-6-4-3-5-7(12-2)8(6)9(10)11/h2-4,7,13H,5-6,8H2,1H3;4-6H,3,7H2,1-2H3;2*4-7,13H,3H2,1-2H3;3-5H,1-2H3
InChIKeyNESUTUXYZZQLIK-UHFFFAOYSA-N
XLogP9.65
TPSA276.94 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.14
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole with MolForge

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Related Compounds

acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one
CID 159153584
CID 159192356
CID 159192356

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole?
The IUPAC name of bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole (CID 159759862) is bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole.
What is the SMILES notation for bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole?
The canonical SMILES for bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole is CCOC(=O)C(=O)Cc1cccc(OC)c1[N+](=O)[O-].CCOC(=O)c1cc2cccc(OC)c2[nH]1.CCOC(=O)c1cc2cccc(OC)c2[nH]1.COc1cccc(C)c1[N+](=O)[O-].COc1cccc2cc3n(c12)CCNC3.
What is the InChIKey of bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole?
The InChIKey is NESUTUXYZZQLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.C12H13NO6.2C12H13NO3.C8H9NO3/c1-15-11-4-2-3-9-7-10-8-13-5-6-14(10)12(9)11;1-3-19-12(15)9(14)7-8-5-4-6-10(18-2)11(8)13(16)17;2*1-3-16-12(14)9-7-8-5-4-6-10(15-2)11(8)13-9;1-6-4-3-5-7(12-2)8(6)9(10)11/h2-4,7,13H,5-6,8H2,1H3;4-6H,3,7H2,1-2H3;2*4-7,13H,3H2,1-2H3;3-5H,1-2H3.
What are the key properties of bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole?
bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole has a molecular weight of 1075.14 g/mol, XLogP of 9.65, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 7-methoxy-1H-indole-2-carboxylate);ethyl 3-(3-methoxy-2-nitrophenyl)-2-oxopropanoate;1-methoxy-3-methyl-2-nitrobenzene;6-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indole is sourced from PubChem (CID 159759862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).