bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid

C51H87BrN4O10P2Si — CID 161223304

IUPACbromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3c(c2)CCN3C(=O)CNCCP(=O)(O)O)CC1.CCOP(=O)(CCNCC(=O)N1CCc2cc(OC3CCC(C(C)(C)C)CC3)ccc21)OCC.C[Si](C)(C)Br
InChIInChI=1S/C26H43N2O5P.C22H35N2O5P.C3H9BrSi/c1-6-31-34(30,32-7-2)17-15-27-19-25(29)28-16-14-20-18-23(12-13-24(20)28)33-22-10-8-21(9-11-22)26(3,4)5;1-22(2,3)17-4-6-18(7-5-17)29-19-8-9-20-16(14-19)10-12-24(20)21(25)15-23-11-13-30(26,27)28;1-5(2,3)4/h12-13,18,21-22,27H,6-11,14-17,19H2,1-5H3;8-9,14,17-18,23H,4-7,10-13,15H2,1-3H3,(H2,26,27,28);1-3H3
InChIKeyUXUKABVJPQEUGV-UHFFFAOYSA-N
MW1086.21 g/mol
LogP10.96
Rot. Bonds18

About bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid

bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid (PubChem CID 161223304) has the molecular formula C51H87BrN4O10P2Si and a molecular weight of 1086.21 g/mol. Its IUPAC name is bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Namebromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid
PubChem CID161223304
Molecular FormulaC51H87BrN4O10P2Si
Molecular Weight1086.21 g/mol
Exact Mass1084.49
IUPAC Namebromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3c(c2)CCN3C(=O)CNCCP(=O)(O)O)CC1.CCOP(=O)(CCNCC(=O)N1CCc2cc(OC3CCC(C(C)(C)C)CC3)ccc21)OCC.C[Si](C)(C)Br
InChIInChI=1S/C26H43N2O5P.C22H35N2O5P.C3H9BrSi/c1-6-31-34(30,32-7-2)17-15-27-19-25(29)28-16-14-20-18-23(12-13-24(20)28)33-22-10-8-21(9-11-22)26(3,4)5;1-22(2,3)17-4-6-18(7-5-17)29-19-8-9-20-16(14-19)10-12-24(20)21(25)15-23-11-13-30(26,27)28;1-5(2,3)4/h12-13,18,21-22,27H,6-11,14-17,19H2,1-5H3;8-9,14,17-18,23H,4-7,10-13,15H2,1-3H3,(H2,26,27,28);1-3H3
InChIKeyUXUKABVJPQEUGV-UHFFFAOYSA-N
XLogP10.96
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.21
LogP ≤ 510.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid?
The IUPAC name of bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid (CID 161223304) is bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid.
What is the SMILES notation for bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid?
The canonical SMILES for bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid is CC(C)(C)C1CCC(Oc2ccc3c(c2)CCN3C(=O)CNCCP(=O)(O)O)CC1.CCOP(=O)(CCNCC(=O)N1CCc2cc(OC3CCC(C(C)(C)C)CC3)ccc21)OCC.C[Si](C)(C)Br.
What is the InChIKey of bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid?
The InChIKey is UXUKABVJPQEUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N2O5P.C22H35N2O5P.C3H9BrSi/c1-6-31-34(30,32-7-2)17-15-27-19-25(29)28-16-14-20-18-23(12-13-24(20)28)33-22-10-8-21(9-11-22)26(3,4)5;1-22(2,3)17-4-6-18(7-5-17)29-19-8-9-20-16(14-19)10-12-24(20)21(25)15-23-11-13-30(26,27)28;1-5(2,3)4/h12-13,18,21-22,27H,6-11,14-17,19H2,1-5H3;8-9,14,17-18,23H,4-7,10-13,15H2,1-3H3,(H2,26,27,28);1-3H3.
What are the key properties of bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid?
bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid has a molecular weight of 1086.21 g/mol, XLogP of 10.96, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid is sourced from PubChem (CID 161223304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).