[(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride

C51H63BBrCl2N11O5 — CID 158263067

IUPAC[(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride
SMILESCN(C)C/C=C/C(=O)O.Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12.Cc1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Cl.Cl.N/C=C/CB(O)O
InChIInChI=1S/C20H22N4O.C14H13N3.C8H7BrN2.C6H11NO2.C3H8BNO2.2ClH/c1-14-12-21-20-18(14)11-16(13-22-20)15-6-4-7-17(10-15)23-19(25)8-5-9-24(2)3;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;1-5-3-10-8-7(5)2-6(9)4-11-8;1-7(2)5-3-4-6(8)9;5-3-1-2-4(6)7;;/h4-8,10-13H,9H2,1-3H3,(H,21,22)(H,23,25);2-8H,15H2,1H3,(H,16,17);2-4H,1H3,(H,10,11);3-4H,5H2,1-2H3,(H,8,9);1,3,6-7H,2,5H2;2*1H/b8-5+;;;4-3+;3-1+;;
InChIKeyKSILPWXOCAJJQC-ONNXYHBVSA-N
MW1071.76 g/mol
LogP9.31
Rot. Bonds11

About [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride

[(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride (PubChem CID 158263067) has the molecular formula C51H63BBrCl2N11O5 and a molecular weight of 1071.76 g/mol. Its IUPAC name is [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride.

Molecular Properties

Compound Name[(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride
PubChem CID158263067
Molecular FormulaC51H63BBrCl2N11O5
Molecular Weight1071.76 g/mol
Exact Mass1069.37
IUPAC Name[(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride
SMILESCN(C)C/C=C/C(=O)O.Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12.Cc1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Cl.Cl.N/C=C/CB(O)O
InChIInChI=1S/C20H22N4O.C14H13N3.C8H7BrN2.C6H11NO2.C3H8BNO2.2ClH/c1-14-12-21-20-18(14)11-16(13-22-20)15-6-4-7-17(10-15)23-19(25)8-5-9-24(2)3;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;1-5-3-10-8-7(5)2-6(9)4-11-8;1-7(2)5-3-4-6(8)9;5-3-1-2-4(6)7;;/h4-8,10-13H,9H2,1-3H3,(H,21,22)(H,23,25);2-8H,15H2,1H3,(H,16,17);2-4H,1H3,(H,10,11);3-4H,5H2,1-2H3,(H,8,9);1,3,6-7H,2,5H2;2*1H/b8-5+;;;4-3+;3-1+;;
InChIKeyKSILPWXOCAJJQC-ONNXYHBVSA-N
XLogP9.31
TPSA251.42 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.76
LogP ≤ 59.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride with MolForge

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Related Compounds

[3-[[2-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-lambda3-chloranylidene]acetyl]amino]phenyl]-[(E)-3-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)anilino]-3-oxoprop-1-enoxy]borinic acid
CID 144735540
5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
CID 157297116
5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
CID 158570743
(3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid
CID 159206881
3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
CID 159940693
3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid
CID 160049062
(3-aminophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)but-2-enoic acid;dihydrochloride
CID 160101342
5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;[4-(dimethylamino)phenyl]boronic acid;bis(N,N-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)aniline);dioxomanganese
CID 160340706
(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
CID 160531771
(3-aminophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 160616322
(3-amino-4-chlorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
CID 160658580
but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide
CID 160695071

Frequently Asked Questions

What is the IUPAC name of [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride?
The IUPAC name of [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride (CID 158263067) is [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride.
What is the SMILES notation for [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride?
The canonical SMILES for [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride is CN(C)C/C=C/C(=O)O.Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12.Cc1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Cl.Cl.N/C=C/CB(O)O.
What is the InChIKey of [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride?
The InChIKey is KSILPWXOCAJJQC-ONNXYHBVSA-N. The full InChI is InChI=1S/C20H22N4O.C14H13N3.C8H7BrN2.C6H11NO2.C3H8BNO2.2ClH/c1-14-12-21-20-18(14)11-16(13-22-20)15-6-4-7-17(10-15)23-19(25)8-5-9-24(2)3;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;1-5-3-10-8-7(5)2-6(9)4-11-8;1-7(2)5-3-4-6(8)9;5-3-1-2-4(6)7;;/h4-8,10-13H,9H2,1-3H3,(H,21,22)(H,23,25);2-8H,15H2,1H3,(H,16,17);2-4H,1H3,(H,10,11);3-4H,5H2,1-2H3,(H,8,9);1,3,6-7H,2,5H2;2*1H/b8-5+;;;4-3+;3-1+;;.
What are the key properties of [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride?
[(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride has a molecular weight of 1071.76 g/mol, XLogP of 9.31, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-aminoprop-2-enyl]boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;dihydrochloride is sourced from PubChem (CID 158263067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).