tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine

C55H81Cl2N11O8 — CID 158742466

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)COC(=O)Cl.CN(C)Cc1c[nH]c2ncccc12.CN(C)Cc1cn(C)c2ncccc12.CNC.CO.Cn1cc(CCl)c2cccnc21.c1cnc2[nH]ccc2c1
InChIInChI=1S/C11H15N3.C10H13N3.C10H18O5.C9H9ClN2.C7H6N2.C5H9ClO2.C2H7N.CH4O/c1-13(2)7-9-8-14(3)11-10(9)5-4-6-12-11;1-13(2)7-8-6-12-10-9(8)4-3-5-11-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-6-7(5-10)8-3-2-4-11-9(8)12;1-2-6-3-5-9-7(6)8-4-1;1-4(2)3-8-5(6)7;1-3-2;1-2/h4-6,8H,7H2,1-3H3;3-6H,7H2,1-2H3,(H,11,12);1-6H3;2-4,6H,5H2,1H3;1-5H,(H,8,9);4H,3H2,1-2H3;3H,1-2H3;2H,1H3
InChIKeyIMLUZIONOQUOSQ-UHFFFAOYSA-N
MW1095.23 g/mol
LogP11.47
Rot. Bonds7

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine (PubChem CID 158742466) has the molecular formula C55H81Cl2N11O8 and a molecular weight of 1095.23 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine
PubChem CID158742466
Molecular FormulaC55H81Cl2N11O8
Molecular Weight1095.23 g/mol
Exact Mass1093.56
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)COC(=O)Cl.CN(C)Cc1c[nH]c2ncccc12.CN(C)Cc1cn(C)c2ncccc12.CNC.CO.Cn1cc(CCl)c2cccnc21.c1cnc2[nH]ccc2c1
InChIInChI=1S/C11H15N3.C10H13N3.C10H18O5.C9H9ClN2.C7H6N2.C5H9ClO2.C2H7N.CH4O/c1-13(2)7-9-8-14(3)11-10(9)5-4-6-12-11;1-13(2)7-8-6-12-10-9(8)4-3-5-11-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-6-7(5-10)8-3-2-4-11-9(8)12;1-2-6-3-5-9-7(6)8-4-1;1-4(2)3-8-5(6)7;1-3-2;1-2/h4-6,8H,7H2,1-3H3;3-6H,7H2,1-2H3,(H,11,12);1-6H3;2-4,6H,5H2,1H3;1-5H,(H,8,9);4H,3H2,1-2H3;3H,1-2H3;2H,1H3
InChIKeyIMLUZIONOQUOSQ-UHFFFAOYSA-N
XLogP11.47
TPSA219.87 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.23
LogP ≤ 511.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

CID 157068848
CID 157068848
2-[2-chloro-5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-chloro-5-methyl-N-(pyridin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-6-methyl-N-(pyridin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[2-chloro-4-(pyridin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol
CID 157871769
CID 157900382
CID 157900382
tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-1H-pyrrolo[2,3-b]pyridine;1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylmethanamine
CID 158604146
sodium;6-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl carbonochloridate;ethyl 6-chloropyrrolo[2,3-b]pyridine-1-carboxylate;hydroxyazanide;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine
CID 159074493
tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-chloro-3-trimethylstannylpyrrolo[2,3-b]pyridine-1-carboxylate;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 159081309
3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;1H-pyrrolo[2,3-b]pyridine
CID 159169353
tert-butyl 2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 6-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;ethanol
CID 161875373
2-[15,24,33-Tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol
CID 11320790
2-[15,24,33-Tris(2-hydroxyethyl)-2,6,11,20,29,37,38,39,40-nonaza-15,24,33-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]ethanol
CID 15975385
2-[15,24,33-Tris(2-hydroxyethyl)-2,11,20,29,37,38,39,40-octaza-6,15,24,33-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]ethanol
CID 135399948

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine (CID 158742466) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)COC(=O)Cl.CN(C)Cc1c[nH]c2ncccc12.CN(C)Cc1cn(C)c2ncccc12.CNC.CO.Cn1cc(CCl)c2cccnc21.c1cnc2[nH]ccc2c1.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IMLUZIONOQUOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3.C10H13N3.C10H18O5.C9H9ClN2.C7H6N2.C5H9ClO2.C2H7N.CH4O/c1-13(2)7-9-8-14(3)11-10(9)5-4-6-12-11;1-13(2)7-8-6-12-10-9(8)4-3-5-11-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-6-7(5-10)8-3-2-4-11-9(8)12;1-2-6-3-5-9-7(6)8-4-1;1-4(2)3-8-5(6)7;1-3-2;1-2/h4-6,8H,7H2,1-3H3;3-6H,7H2,1-2H3,(H,11,12);1-6H3;2-4,6H,5H2,1H3;1-5H,(H,8,9);4H,3H2,1-2H3;3H,1-2H3;2H,1H3.
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1095.23 g/mol, XLogP of 11.47, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethyl-1-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanamine;N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-methylpropyl carbonochloridate;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158742466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).