(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

C28H28BBrN6O2 — CID 160616322

IUPAC(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
SMILESCc1c[nH]c2ncc(-c3cccc(N)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Nc1cccc(B(O)O)c1
InChIInChI=1S/C14H13N3.C8H7BrN2.C6H8BNO2/c1-9-7-16-14-13(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;8-6-3-1-2-5(4-6)7(9)10/h2-8H,15H2,1H3,(H,16,17);2-4H,1H3,(H,10,11);1-4,9-10H,8H2
InChIKeyRGDHDPZQIIELLK-UHFFFAOYSA-N
MW571.29 g/mol
LogP4.70
Rot. Bonds2

About (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

(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 (PubChem CID 160616322) has the molecular formula C28H28BBrN6O2 and a molecular weight of 571.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160616322
Molecular FormulaC28H28BBrN6O2
Molecular Weight571.29 g/mol
Exact Mass570.16
IUPAC Name(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
SMILESCc1c[nH]c2ncc(-c3cccc(N)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Nc1cccc(B(O)O)c1
InChIInChI=1S/C14H13N3.C8H7BrN2.C6H8BNO2/c1-9-7-16-14-13(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;8-6-3-1-2-5(4-6)7(9)10/h2-8H,15H2,1H3,(H,16,17);2-4H,1H3,(H,10,11);1-4,9-10H,8H2
InChIKeyRGDHDPZQIIELLK-UHFFFAOYSA-N
XLogP4.70
TPSA149.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.29
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60155996
Pyrrolopyrimidine, 13i
CID 24971385
N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
6-(Phenylmethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 22965709
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-ylamine
CID 25164971
N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416087
4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-m-tolylpyrimidin-2-amine
CID 44416107
1-(3-(4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl)phenyl)-3-phenylurea
CID 44587584
3-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenamine
CID 60155995
3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60155997
N-methyl-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60156001
N,N-dimethyl-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60156097

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Nc1cccc(B(O)O)c1.
What is the InChIKey of (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?
The InChIKey is RGDHDPZQIIELLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3.C8H7BrN2.C6H8BNO2/c1-9-7-16-14-13(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;8-6-3-1-2-5(4-6)7(9)10/h2-8H,15H2,1H3,(H,16,17);2-4H,1H3,(H,10,11);1-4,9-10H,8H2.
What are the key properties of (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?
(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 has a molecular weight of 571.29 g/mol, XLogP of 4.70, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160616322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).