ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide

C116H161Br3N6O15 — CID 159626576

IUPACethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide
SMILESCC1=Nc2ccccc2C1(C)C.CCOC(=O)CCCBr.CCOC(=O)CCCN1/C(=C/C=C/C=C/C2(C)N(CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCCN1C(=CC=CC=CC2=[N+](CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCC[N+]1=C(C)C(C)(C)c2ccccc21.COC(C)CC(OC)OC.[Br-].[Br-]
InChIInChI=1S/C38H50N2O4.C37H47N2O4.C17H24NO2.C11H13N.C7H16O3.C6H11BrO2.2BrH/c1-8-43-34(41)24-17-27-39-31-21-14-12-19-29(31)36(3,4)33(39)23-11-10-16-26-38(7)37(5,6)30-20-13-15-22-32(30)40(38)28-18-25-35(42)44-9-2;1-7-42-34(40)24-16-26-38-30-20-14-12-18-28(30)36(3,4)32(38)22-10-9-11-23-33-37(5,6)29-19-13-15-21-31(29)39(33)27-17-25-35(41)43-8-2;1-5-20-16(19)11-8-12-18-13(2)17(3,4)14-9-6-7-10-15(14)18;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-6(8-2)5-7(9-3)10-4;1-2-9-6(8)4-3-5-7;;/h10-16,19-23,26H,8-9,17-18,24-25,27-28H2,1-7H3;9-15,18-23H,7-8,16-17,24-27H2,1-6H3;6-7,9-10H,5,8,11-12H2,1-4H3;4-7H,1-3H3;6-7H,5H2,1-4H3;2-5H2,1H3;2*1H/q;2*+1;;;;;/p-2/b11-10+,26-16+,33-23+;;;;;;;
InChIKeyOGEPMPVQEZDQHG-XNFAKETLSA-L
MW2119.30 g/mol
LogP18.83
Rot. Bonds40

About ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide

ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide (PubChem CID 159626576) has the molecular formula C116H161Br3N6O15 and a molecular weight of 2119.30 g/mol. Its IUPAC name is ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide.

Molecular Properties

Compound Nameethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide
PubChem CID159626576
Molecular FormulaC116H161Br3N6O15
Molecular Weight2119.30 g/mol
Exact Mass2114.96
IUPAC Nameethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide
SMILESCC1=Nc2ccccc2C1(C)C.CCOC(=O)CCCBr.CCOC(=O)CCCN1/C(=C/C=C/C=C/C2(C)N(CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCCN1C(=CC=CC=CC2=[N+](CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCC[N+]1=C(C)C(C)(C)c2ccccc21.COC(C)CC(OC)OC.[Br-].[Br-]
InChIInChI=1S/C38H50N2O4.C37H47N2O4.C17H24NO2.C11H13N.C7H16O3.C6H11BrO2.2BrH/c1-8-43-34(41)24-17-27-39-31-21-14-12-19-29(31)36(3,4)33(39)23-11-10-16-26-38(7)37(5,6)30-20-13-15-22-32(30)40(38)28-18-25-35(42)44-9-2;1-7-42-34(40)24-16-26-38-30-20-14-12-18-28(30)36(3,4)32(38)22-10-9-11-23-33-37(5,6)29-19-13-15-21-31(29)39(33)27-17-25-35(41)43-8-2;1-5-20-16(19)11-8-12-18-13(2)17(3,4)14-9-6-7-10-15(14)18;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-6(8-2)5-7(9-3)10-4;1-2-9-6(8)4-3-5-7;;/h10-16,19-23,26H,8-9,17-18,24-25,27-28H2,1-7H3;9-15,18-23H,7-8,16-17,24-27H2,1-6H3;6-7,9-10H,5,8,11-12H2,1-4H3;4-7H,1-3H3;6-7H,5H2,1-4H3;2-5H2,1H3;2*1H/q;2*+1;;;;;/p-2/b11-10+,26-16+,33-23+;;;;;;;
InChIKeyOGEPMPVQEZDQHG-XNFAKETLSA-L
XLogP18.83
TPSA213.59 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002119.30
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide with MolForge

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Related Compounds

1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide
CID 159374314
5-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]pentanoic acid;1,2,3,3-tetramethylindol-1-ium;bis(2,3,3-trimethylindole);5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoic acid;bromide;chloride;iodide
CID 159378887
ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate
CID 46204578
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide
CID 46235284
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
1-hexyl-2-[7-(1-hexyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;methyl sulfate
CID 88680443
3-[2-[(3Z,5E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 140797647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide?
The IUPAC name of ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide (CID 159626576) is ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide.
What is the SMILES notation for ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide?
The canonical SMILES for ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide is CC1=Nc2ccccc2C1(C)C.CCOC(=O)CCCBr.CCOC(=O)CCCN1/C(=C/C=C/C=C/C2(C)N(CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCCN1C(=CC=CC=CC2=[N+](CCCC(=O)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCOC(=O)CCC[N+]1=C(C)C(C)(C)c2ccccc21.COC(C)CC(OC)OC.[Br-].[Br-].
What is the InChIKey of ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide?
The InChIKey is OGEPMPVQEZDQHG-XNFAKETLSA-L. The full InChI is InChI=1S/C38H50N2O4.C37H47N2O4.C17H24NO2.C11H13N.C7H16O3.C6H11BrO2.2BrH/c1-8-43-34(41)24-17-27-39-31-21-14-12-19-29(31)36(3,4)33(39)23-11-10-16-26-38(7)37(5,6)30-20-13-15-22-32(30)40(38)28-18-25-35(42)44-9-2;1-7-42-34(40)24-16-26-38-30-20-14-12-18-28(30)36(3,4)32(38)22-10-9-11-23-33-37(5,6)29-19-13-15-21-31(29)39(33)27-17-25-35(41)43-8-2;1-5-20-16(19)11-8-12-18-13(2)17(3,4)14-9-6-7-10-15(14)18;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-6(8-2)5-7(9-3)10-4;1-2-9-6(8)4-3-5-7;;/h10-16,19-23,26H,8-9,17-18,24-25,27-28H2,1-7H3;9-15,18-23H,7-8,16-17,24-27H2,1-6H3;6-7,9-10H,5,8,11-12H2,1-4H3;4-7H,1-3H3;6-7H,5H2,1-4H3;2-5H2,1H3;2*1H/q;2*+1;;;;;/p-2/b11-10+,26-16+,33-23+;;;;;;;.
What are the key properties of ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide?
ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide has a molecular weight of 2119.30 g/mol, XLogP of 18.83, 40 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromobutanoate;ethyl 4-[2-[5-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(2E,4E)-5-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;1,1,3-trimethoxybutane;2,3,3-trimethylindole;dibromide is sourced from PubChem (CID 159626576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).