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

C86H129BrClN7O18 — CID 161293973

About 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

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 (PubChem CID 161293973) has the molecular formula C86H129BrClN7O18 and a molecular weight of 1664.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161293973
• Molecular Formula: C86H129BrClN7O18
• Molecular Weight: 1664.37 g/mol
• Exact Mass: 1661.83
• IUPAC Name: 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
• SMILES: CCOC(=O)/C=C/C1=C(Cl)CCCC1.CCOC(=O)c1cc2c([nH]1)CCCC2.CCOC(=O)c1cc2c(n1CC(OCC)OCC)CCCC2.CCOC(CBr)OCC.CCOC(Cn1c(C(=O)O)cc2c1CCCC2)OCC.CCOC(Cn1c(C(N)=O)cc2c1CCCC2)OCC.O=c1[nH]ccn2c3c(cc12)CCCC3
• InChI: InChI=1S/C17H27NO4.C15H24N2O3.C15H23NO4.C11H15ClO2.C11H12N2O.C11H15NO2.C6H13BrO2/c1-4-20-16(21-5-2)12-18-14-10-8-7-9-13(14)11-15(18)17(19)22-6-3;1-3-19-14(20-4-2)10-17-12-8-6-5-7-11(12)9-13(17)15(16)18;1-3-19-14(20-4-2)10-16-12-8-6-5-7-11(12)9-13(16)15(17)18;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/h11,16H,4-10,12H2,1-3H3;9,14H,3-8,10H2,1-2H3,(H2,16,18);9,14H,3-8,10H2,1-2H3,(H,17,18);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+
• InChIKey: VGSPTCIKDFTOPV-UJRMWFDKSA-N
• XLogP: 15.80
• TPSA: 300.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.37
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)/C=C/C1=C(Cl)CCCC1.CCOC(=O)c1cc2c([nH]1)CCCC2.CCOC(=O)c1cc2c(n1CC(OCC)OCC)CCCC2.CCOC(CBr)OCC.CCOC(Cn1c(C(=O)O)cc2c1CCCC2)OCC.CCOC(Cn1c(C(N)=O)cc2c1CCCC2)OCC.O=c1[nH]ccn2c3c(cc12)CCCC3.

What is the InChIKey of 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?

The InChIKey is VGSPTCIKDFTOPV-UJRMWFDKSA-N. The full InChI is InChI=1S/C17H27NO4.C15H24N2O3.C15H23NO4.C11H15ClO2.C11H12N2O.C11H15NO2.C6H13BrO2/c1-4-20-16(21-5-2)12-18-14-10-8-7-9-13(14)11-15(18)17(19)22-6-3;1-3-19-14(20-4-2)10-17-12-8-6-5-7-11(12)9-13(17)15(16)18;1-3-19-14(20-4-2)10-16-12-8-6-5-7-11(12)9-13(16)15(17)18;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/h11,16H,4-10,12H2,1-3H3;9,14H,3-8,10H2,1-2H3,(H2,16,18);9,14H,3-8,10H2,1-2H3,(H,17,18);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-(2,2-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?

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 has a molecular weight of 1664.37 g/mol, XLogP of 15.80, 32 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161293973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).