2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one

C83H123BrClN7O15 — CID 158227318

IUPAC2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCCOC(=O)/C=C/C1=C(Cl)CCCC1.CCOC(=O)c1cc2c([nH]1)CCCC2.CCOC(=O)c1cc2c(n1CC(C)OCC)CCCC2.CCOC(C)Cn1c(C(=O)O)cc2c1CCCC2.CCOC(C)Cn1c(C(N)=O)cc2c1CCCC2.CCOC(CBr)OCC.O=c1[nH]ccn2c3c(cc12)CCCC3
InChIInChI=1S/C16H25NO3.C14H22N2O2.C14H21NO3.C11H15ClO2.C11H12N2O.C11H15NO2.C6H13BrO2/c1-4-19-12(3)11-17-14-9-7-6-8-13(14)10-15(17)16(18)20-5-2;1-3-18-10(2)9-16-12-7-5-4-6-11(12)8-13(16)14(15)17;1-3-18-10(2)9-15-12-7-5-4-6-11(12)8-13(15)14(16)17;1-2-14-11(13)8-7-9-5-3-4-6-10(9)12;14-11-10-7-8-3-1-2-4-9(8)13(10)6-5-12-11;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-3-8-6(5-7)9-4-2/h10,12H,4-9,11H2,1-3H3;8,10H,3-7,9H2,1-2H3,(H2,15,17);8,10H,3-7,9H2,1-2H3,(H,16,17);7-8H,2-6H2,1H3;5-7H,1-4H2,(H,12,14);7,12H,2-6H2,1H3;6H,3-5H2,1-2H3/b;;;8-7+;;;
InChIKeyGDYLKDNCAJPCKH-UJRMWFDKSA-N
MW1574.29 g/mol
LogP15.88
Rot. Bonds26

About 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one

2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 158227318) has the molecular formula C83H123BrClN7O15 and a molecular weight of 1574.29 g/mol. Its IUPAC name is 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID158227318
Molecular FormulaC83H123BrClN7O15
Molecular Weight1574.29 g/mol
Exact Mass1571.79
IUPAC Name2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCCOC(=O)/C=C/C1=C(Cl)CCCC1.CCOC(=O)c1cc2c([nH]1)CCCC2.CCOC(=O)c1cc2c(n1CC(C)OCC)CCCC2.CCOC(C)Cn1c(C(=O)O)cc2c1CCCC2.CCOC(C)Cn1c(C(N)=O)cc2c1CCCC2.CCOC(CBr)OCC.O=c1[nH]ccn2c3c(cc12)CCCC3
InChIInChI=1S/C16H25NO3.C14H22N2O2.C14H21NO3.C11H15ClO2.C11H12N2O.C11H15NO2.C6H13BrO2/c1-4-19-12(3)11-17-14-9-7-6-8-13(14)10-15(17)16(18)20-5-2;1-3-18-10(2)9-16-12-7-5-4-6-11(12)8-13(16)14(15)17;1-3-18-10(2)9-15-12-7-5-4-6-11(12)8-13(15)14(16)17;1-2-14-11(13)8-7-9-5-3-4-6-10(9)12;14-11-10-7-8-3-1-2-4-9(8)13(10)6-5-12-11;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-3-8-6(5-7)9-4-2/h10,12H,4-9,11H2,1-3H3;8,10H,3-7,9H2,1-2H3,(H2,15,17);8,10H,3-7,9H2,1-2H3,(H,16,17);7-8H,2-6H2,1H3;5-7H,1-4H2,(H,12,14);7,12H,2-6H2,1H3;6H,3-5H2,1-2H3/b;;;8-7+;;;
InChIKeyGDYLKDNCAJPCKH-UJRMWFDKSA-N
XLogP15.88
TPSA273.29 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.29
LogP ≤ 515.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-5-ylium-2-carboxylate;ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;ethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate;hydrochloride
CID 157168783
1-chloro-4-fluorobenzene;bis([1-(3-cyclohexylpropyl)indol-2-yl]methanol);3-iodopropylcyclohexane;bis(methyl 1-(3-cyclohexylpropyl)indole-2-carboxylate);methyl 1H-indole-2-carboxylate
CID 157357162
1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate
CID 158251413
N,1-dimethylindole-2-carboxamide;ethyl 1H-indole-2-carboxylate;ethyl 1-methylindole-2-carboxylate;N-methyl-1-(1-methylindol-2-yl)methanamine
CID 158484245
2-aminoethanol;chloromethylidene(dimethyl)azanium;1,3-dihydroindol-2-one;ethyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate;ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide;(3Z)-3-[[5-(hydroxymethyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid;(3Z)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;dichloride
CID 159777929
tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole
CID 161274629
2-bromo-1,1-diethoxyethane;1-(2,2-diethoxyethyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2,2-diethoxyethyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2,2-diethoxyethyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one
CID 161293973

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one (CID 158227318) is 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one is CCOC(=O)/C=C/C1=C(Cl)CCCC1.CCOC(=O)c1cc2c([nH]1)CCCC2.CCOC(=O)c1cc2c(n1CC(C)OCC)CCCC2.CCOC(C)Cn1c(C(=O)O)cc2c1CCCC2.CCOC(C)Cn1c(C(N)=O)cc2c1CCCC2.CCOC(CBr)OCC.O=c1[nH]ccn2c3c(cc12)CCCC3.
What is the InChIKey of 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is GDYLKDNCAJPCKH-UJRMWFDKSA-N. The full InChI is InChI=1S/C16H25NO3.C14H22N2O2.C14H21NO3.C11H15ClO2.C11H12N2O.C11H15NO2.C6H13BrO2/c1-4-19-12(3)11-17-14-9-7-6-8-13(14)10-15(17)16(18)20-5-2;1-3-18-10(2)9-16-12-7-5-4-6-11(12)8-13(16)14(15)17;1-3-18-10(2)9-15-12-7-5-4-6-11(12)8-13(15)14(16)17;1-2-14-11(13)8-7-9-5-3-4-6-10(9)12;14-11-10-7-8-3-1-2-4-9(8)13(10)6-5-12-11;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-3-8-6(5-7)9-4-2/h10,12H,4-9,11H2,1-3H3;8,10H,3-7,9H2,1-2H3,(H2,15,17);8,10H,3-7,9H2,1-2H3,(H,16,17);7-8H,2-6H2,1H3;5-7H,1-4H2,(H,12,14);7,12H,2-6H2,1H3;6H,3-5H2,1-2H3/b;;;8-7+;;;.
What are the key properties of 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one?
2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 1574.29 g/mol, XLogP of 15.88, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1-diethoxyethane;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxamide;1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylic acid;ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate;ethyl 1-(2-ethoxypropyl)-4,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate;6,7,8,9-tetrahydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 158227318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).