bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine

C97H136Br3Cl2N12O23Re3-4 — CID 163724711

IUPACbromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine
SMILESBr[Re].Br[Re].Br[Re].CCCOCCOCC/N=C/c1ccccn1.CCCOCCOCCN.CO.CO.CO.CO.CO.COc1ccccn1.Cc1ccc2c(c1)c(CC(=O)NCCOCCOCC/N=C/c1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.NCCOCCOCC/N=C/c1ccccn1.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O
InChIInChI=1S/C31H33ClN4O4.C19H16ClNO3.C13H20N2O2.C12H19N3O2.C7H17NO2.C6H7NO.5CH4O.4CHO.3BrH.3Re/c1-22-6-11-29-28(19-22)27(23(2)36(29)31(38)24-7-9-25(32)10-8-24)20-30(37)35-14-16-40-18-17-39-15-13-33-21-26-5-3-4-12-34-26;1-11-3-8-17-16(9-11)15(10-18(22)23)12(2)21(17)19(24)13-4-6-14(20)7-5-13;1-2-8-16-10-11-17-9-7-14-12-13-5-3-4-6-15-13;13-4-7-16-9-10-17-8-6-14-11-12-3-1-2-5-15-12;1-2-4-9-6-7-10-5-3-8;1-8-6-4-2-3-5-7-6;9*1-2;;;;;;/h3-12,19,21H,13-18,20H2,1-2H3,(H,35,37);3-9H,10H2,1-2H3,(H,22,23);3-6,12H,2,7-11H2,1H3;1-3,5,11H,4,6-10,13H2;2-8H2,1H3;2-5H,1H3;5*2H,1H3;4*1H;3*1H;;;/q;;;;;;;;;;;4*-1;;;;3*+1/p-3/b33-21+;;14-12+;14-11+;;;;;;;;;;;;;;;;;
InChIKeyMZZAJDUVAFSIPJ-FISUDQISSA-K
MW2707.45 g/mol
LogP12.42
Rot. Bonds42

About bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine

bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine (PubChem CID 163724711) has the molecular formula C97H136Br3Cl2N12O23Re3-4 and a molecular weight of 2707.45 g/mol. Its IUPAC name is bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Namebromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine
PubChem CID163724711
Molecular FormulaC97H136Br3Cl2N12O23Re3-4
Molecular Weight2707.45 g/mol
Exact Mass2704.55
IUPAC Namebromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine
SMILESBr[Re].Br[Re].Br[Re].CCCOCCOCC/N=C/c1ccccn1.CCCOCCOCCN.CO.CO.CO.CO.CO.COc1ccccn1.Cc1ccc2c(c1)c(CC(=O)NCCOCCOCC/N=C/c1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.NCCOCCOCC/N=C/c1ccccn1.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O
InChIInChI=1S/C31H33ClN4O4.C19H16ClNO3.C13H20N2O2.C12H19N3O2.C7H17NO2.C6H7NO.5CH4O.4CHO.3BrH.3Re/c1-22-6-11-29-28(19-22)27(23(2)36(29)31(38)24-7-9-25(32)10-8-24)20-30(37)35-14-16-40-18-17-39-15-13-33-21-26-5-3-4-12-34-26;1-11-3-8-17-16(9-11)15(10-18(22)23)12(2)21(17)19(24)13-4-6-14(20)7-5-13;1-2-8-16-10-11-17-9-7-14-12-13-5-3-4-6-15-13;13-4-7-16-9-10-17-8-6-14-11-12-3-1-2-5-15-12;1-2-4-9-6-7-10-5-3-8;1-8-6-4-2-3-5-7-6;9*1-2;;;;;;/h3-12,19,21H,13-18,20H2,1-2H3,(H,35,37);3-9H,10H2,1-2H3,(H,22,23);3-6,12H,2,7-11H2,1H3;1-3,5,11H,4,6-10,13H2;2-8H2,1H3;2-5H,1H3;5*2H,1H3;4*1H;3*1H;;;/q;;;;;;;;;;;4*-1;;;;3*+1/p-3/b33-21+;;14-12+;14-11+;;;;;;;;;;;;;;;;;
InChIKeyMZZAJDUVAFSIPJ-FISUDQISSA-K
XLogP12.42
TPSA503.58 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds42
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002707.45
LogP ≤ 512.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine?
The IUPAC name of bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine (CID 163724711) is bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine.
What is the SMILES notation for bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine?
The canonical SMILES for bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine is Br[Re].Br[Re].Br[Re].CCCOCCOCC/N=C/c1ccccn1.CCCOCCOCCN.CO.CO.CO.CO.CO.COc1ccccn1.Cc1ccc2c(c1)c(CC(=O)NCCOCCOCC/N=C/c1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.NCCOCCOCC/N=C/c1ccccn1.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.
What is the InChIKey of bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine?
The InChIKey is MZZAJDUVAFSIPJ-FISUDQISSA-K. The full InChI is InChI=1S/C31H33ClN4O4.C19H16ClNO3.C13H20N2O2.C12H19N3O2.C7H17NO2.C6H7NO.5CH4O.4CHO.3BrH.3Re/c1-22-6-11-29-28(19-22)27(23(2)36(29)31(38)24-7-9-25(32)10-8-24)20-30(37)35-14-16-40-18-17-39-15-13-33-21-26-5-3-4-12-34-26;1-11-3-8-17-16(9-11)15(10-18(22)23)12(2)21(17)19(24)13-4-6-14(20)7-5-13;1-2-8-16-10-11-17-9-7-14-12-13-5-3-4-6-15-13;13-4-7-16-9-10-17-8-6-14-11-12-3-1-2-5-15-12;1-2-4-9-6-7-10-5-3-8;1-8-6-4-2-3-5-7-6;9*1-2;;;;;;/h3-12,19,21H,13-18,20H2,1-2H3,(H,35,37);3-9H,10H2,1-2H3,(H,22,23);3-6,12H,2,7-11H2,1H3;1-3,5,11H,4,6-10,13H2;2-8H2,1H3;2-5H,1H3;5*2H,1H3;4*1H;3*1H;;;/q;;;;;;;;;;;4*-1;;;;3*+1/p-3/b33-21+;;14-12+;14-11+;;;;;;;;;;;;;;;;;.
What are the key properties of bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine?
bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine has a molecular weight of 2707.45 g/mol, XLogP of 12.42, 42 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bromorhenium;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-N-[2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethyl]acetamide;methanol;methanone;2-methoxypyridine;2-(2-propoxyethoxy)ethanamine;N-[2-(2-propoxyethoxy)ethyl]-1-pyridin-2-ylmethanimine;2-[2-[2-(pyridin-2-ylmethylideneamino)ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 163724711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).