3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate

C87H121Br2N7O9SSi2 — CID 167710578

IUPAC3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate
SMILESCCCCN1CCc2cc3c(cc21)[Si](C)(C)c1cc2c(cc1=N3)CC[N+]=2CCCCCC(=O)OCC.CCCCN1CCc2ccc([Si](C)(C)c3ccc4c(c3)N(CCCCCC(=O)OCC)CC4)cc21.CCOC(=O)CCCCCN1CCc2ccc(Br)cc21.O=S(=O)([O-])CCCN1CCc2ccc(Br)cc21
InChIInChI=1S/C30H42N3O2Si.C30H44N2O2Si.C16H22BrNO2.C11H14BrNO3S/c1-5-7-14-32-16-12-22-18-24-28(20-26(22)32)36(3,4)29-21-27-23(19-25(29)31-24)13-17-33(27)15-10-8-9-11-30(34)35-6-2;1-5-7-18-31-20-16-24-12-14-26(22-28(24)31)35(3,4)27-15-13-25-17-21-32(29(25)23-27)19-10-8-9-11-30(33)34-6-2;1-2-20-16(19)6-4-3-5-10-18-11-9-13-7-8-14(17)12-15(13)18;12-10-3-2-9-4-6-13(11(9)8-10)5-1-7-17(14,15)16/h18-21H,5-17H2,1-4H3;12-15,22-23H,5-11,16-21H2,1-4H3;7-8,12H,2-6,9-11H2,1H3;2-3,8H,1,4-7H2,(H,14,15,16)/q+1;;;/p-1
InChIKeyZTUACULFPAFBBL-UHFFFAOYSA-M
MW1657.01 g/mol
LogP13.95
Rot. Bonds33

About 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate

3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate (PubChem CID 167710578) has the molecular formula C87H121Br2N7O9SSi2 and a molecular weight of 1657.01 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate.

Molecular Properties

Compound Name3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate
PubChem CID167710578
Molecular FormulaC87H121Br2N7O9SSi2
Molecular Weight1657.01 g/mol
Exact Mass1653.69
IUPAC Name3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate
SMILESCCCCN1CCc2cc3c(cc21)[Si](C)(C)c1cc2c(cc1=N3)CC[N+]=2CCCCCC(=O)OCC.CCCCN1CCc2ccc([Si](C)(C)c3ccc4c(c3)N(CCCCCC(=O)OCC)CC4)cc21.CCOC(=O)CCCCCN1CCc2ccc(Br)cc21.O=S(=O)([O-])CCCN1CCc2ccc(Br)cc21
InChIInChI=1S/C30H42N3O2Si.C30H44N2O2Si.C16H22BrNO2.C11H14BrNO3S/c1-5-7-14-32-16-12-22-18-24-28(20-26(22)32)36(3,4)29-21-27-23(19-25(29)31-24)13-17-33(27)15-10-8-9-11-30(34)35-6-2;1-5-7-18-31-20-16-24-12-14-26(22-28(24)31)35(3,4)27-15-13-25-17-21-32(29(25)23-27)19-10-8-9-11-30(33)34-6-2;1-2-20-16(19)6-4-3-5-10-18-11-9-13-7-8-14(17)12-15(13)18;12-10-3-2-9-4-6-13(11(9)8-10)5-1-7-17(14,15)16/h18-21H,5-17H2,1-4H3;12-15,22-23H,5-11,16-21H2,1-4H3;7-8,12H,2-6,9-11H2,1H3;2-3,8H,1,4-7H2,(H,14,15,16)/q+1;;;/p-1
InChIKeyZTUACULFPAFBBL-UHFFFAOYSA-M
XLogP13.95
TPSA167.67 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001657.01
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate with MolForge

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Related Compounds

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ethyl 5-(4-methyl-2,3-dihydropyrido[2,3-b]pyrazin-1-yl)pentanoate
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6-(6-fluoro-2,3-dihydroindol-1-yl)hexan-3-one
CID 106801628
3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid
CID 71527197
1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine
CID 18735337
(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid
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[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate
CID 58097023
1-(4-hydroxybutyl)-2,3-dihydroindole-6-sulfonamide
CID 111496549

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate?
The IUPAC name of 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate (CID 167710578) is 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate.
What is the SMILES notation for 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate?
The canonical SMILES for 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate is CCCCN1CCc2cc3c(cc21)[Si](C)(C)c1cc2c(cc1=N3)CC[N+]=2CCCCCC(=O)OCC.CCCCN1CCc2ccc([Si](C)(C)c3ccc4c(c3)N(CCCCCC(=O)OCC)CC4)cc21.CCOC(=O)CCCCCN1CCc2ccc(Br)cc21.O=S(=O)([O-])CCCN1CCc2ccc(Br)cc21.
What is the InChIKey of 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate?
The InChIKey is ZTUACULFPAFBBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H42N3O2Si.C30H44N2O2Si.C16H22BrNO2.C11H14BrNO3S/c1-5-7-14-32-16-12-22-18-24-28(20-26(22)32)36(3,4)29-21-27-23(19-25(29)31-24)13-17-33(27)15-10-8-9-11-30(34)35-6-2;1-5-7-18-31-20-16-24-12-14-26(22-28(24)31)35(3,4)27-15-13-25-17-21-32(29(25)23-27)19-10-8-9-11-30(33)34-6-2;1-2-20-16(19)6-4-3-5-10-18-11-9-13-7-8-14(17)12-15(13)18;12-10-3-2-9-4-6-13(11(9)8-10)5-1-7-17(14,15)16/h18-21H,5-17H2,1-4H3;12-15,22-23H,5-11,16-21H2,1-4H3;7-8,12H,2-6,9-11H2,1H3;2-3,8H,1,4-7H2,(H,14,15,16)/q+1;;;/p-1.
What are the key properties of 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate?
3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate has a molecular weight of 1657.01 g/mol, XLogP of 13.95, 33 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,3-dihydroindol-1-yl)propane-1-sulfonate;ethyl 6-(6-bromo-2,3-dihydroindol-1-yl)hexanoate;ethyl 6-[6-[(1-butyl-2,3-dihydroindol-6-yl)-dimethylsilyl]-2,3-dihydroindol-1-yl]hexanoate;ethyl 6-(18-butyl-2,2-dimethyl-12,18-diaza-6-azonia-2-silapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-6-yl)hexanoate is sourced from PubChem (CID 167710578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).