bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole

C44H53Br3N6O8 — CID 161293302

IUPACbis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole
SMILESCC(=O)c1cc(Br)cn1C.CC(=O)c1cc(Br)cn1C.Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(=O)CO.Cn1cc(Br)cc1C(=O)CO.Cn1cccc1
InChIInChI=1S/C18H22N2O4.C7H8BrNO2.2C7H8BrNO.C5H7N/c1-18(2,3)24-17(23)19-14-7-5-12(6-8-14)13-9-15(16(22)11-21)20(4)10-13;1-9-3-5(8)2-6(9)7(11)4-10;2*1-5(10)7-3-6(8)4-9(7)2;1-6-4-2-3-5-6/h5-10,21H,11H2,1-4H3,(H,19,23);2-3,10H,4H2,1H3;2*3-4H,1-2H3;2-5H,1H3
InChIKeyVGQJCDPWYZNMEU-UHFFFAOYSA-N
MW1033.65 g/mol
LogP9.18
Rot. Bonds8

About bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole

bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole (PubChem CID 161293302) has the molecular formula C44H53Br3N6O8 and a molecular weight of 1033.65 g/mol. Its IUPAC name is bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole.

Molecular Properties

Compound Namebis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole
PubChem CID161293302
Molecular FormulaC44H53Br3N6O8
Molecular Weight1033.65 g/mol
Exact Mass1030.15
IUPAC Namebis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole
SMILESCC(=O)c1cc(Br)cn1C.CC(=O)c1cc(Br)cn1C.Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(=O)CO.Cn1cc(Br)cc1C(=O)CO.Cn1cccc1
InChIInChI=1S/C18H22N2O4.C7H8BrNO2.2C7H8BrNO.C5H7N/c1-18(2,3)24-17(23)19-14-7-5-12(6-8-14)13-9-15(16(22)11-21)20(4)10-13;1-9-3-5(8)2-6(9)7(11)4-10;2*1-5(10)7-3-6(8)4-9(7)2;1-6-4-2-3-5-6/h5-10,21H,11H2,1-4H3,(H,19,23);2-3,10H,4H2,1H3;2*3-4H,1-2H3;2-5H,1H3
InChIKeyVGQJCDPWYZNMEU-UHFFFAOYSA-N
XLogP9.18
TPSA171.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.65
LogP ≤ 59.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole with MolForge

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Related Compounds

tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate;methyl 4-[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 158682932
tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 159624910
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 139573166
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid
CID 158727360
prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
CID 162489070
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 142617320
methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate
CID 135385431
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-[5-(6-oxoheptanoyl)thiophen-3-yl]phenyl]carbamate
CID 161410208
tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate
CID 155772901
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole?
The IUPAC name of bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole (CID 161293302) is bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole.
What is the SMILES notation for bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole?
The canonical SMILES for bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole is CC(=O)c1cc(Br)cn1C.CC(=O)c1cc(Br)cn1C.Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(=O)CO.Cn1cc(Br)cc1C(=O)CO.Cn1cccc1.
What is the InChIKey of bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole?
The InChIKey is VGQJCDPWYZNMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4.C7H8BrNO2.2C7H8BrNO.C5H7N/c1-18(2,3)24-17(23)19-14-7-5-12(6-8-14)13-9-15(16(22)11-21)20(4)10-13;1-9-3-5(8)2-6(9)7(11)4-10;2*1-5(10)7-3-6(8)4-9(7)2;1-6-4-2-3-5-6/h5-10,21H,11H2,1-4H3,(H,19,23);2-3,10H,4H2,1H3;2*3-4H,1-2H3;2-5H,1H3.
What are the key properties of bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole?
bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole has a molecular weight of 1033.65 g/mol, XLogP of 9.18, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole is sourced from PubChem (CID 161293302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).