(3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone

C21H12BrCl2N3O2 — CID 146302448

IUPAC(3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1cccc(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1
InChIInChI=1S/C21H12BrCl2N3O2/c22-12-8-14-15(19(28)11-3-1-4-13(25)7-11)10-27(20(14)26-9-12)21(29)18-16(23)5-2-6-17(18)24/h1-10H,25H2
InChIKeyHMKMLOIOQLSOFT-UHFFFAOYSA-N
MW489.16 g/mol
LogP5.61
Rot. Bonds3

About (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone

(3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 146302448) has the molecular formula C21H12BrCl2N3O2 and a molecular weight of 489.16 g/mol. Its IUPAC name is (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID146302448
Molecular FormulaC21H12BrCl2N3O2
Molecular Weight489.16 g/mol
Exact Mass486.95
IUPAC Name(3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1cccc(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1
InChIInChI=1S/C21H12BrCl2N3O2/c22-12-8-14-15(19(28)11-3-1-4-13(25)7-11)10-27(20(14)26-9-12)21(29)18-16(23)5-2-6-17(18)24/h1-10H,25H2
InChIKeyHMKMLOIOQLSOFT-UHFFFAOYSA-N
XLogP5.61
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.16
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 162741632
(3-amino-2,6-difluorophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 159549230
N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
CID 146302463
N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide
CID 166900184
N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide
CID 167009632
(3-aminophenyl)-(2,3-dichlorophenyl)methanone
CID 116548558
2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 154022268
(3-aminophenyl)-(2,4-dibromophenyl)methanone
CID 141034944
(4-amino-3-chlorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884976
(3-amino-2-chlorophenyl)-(3-aminophenyl)methanone
CID 86124935
(2-amino-3-chlorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884994
2-amino-5-bromo-N'-(2,6-dichlorobenzoyl)pyridine-3-carbohydrazide
CID 118110158

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 146302448) is (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone is Nc1cccc(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1.
What is the InChIKey of (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is HMKMLOIOQLSOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrCl2N3O2/c22-12-8-14-15(19(28)11-3-1-4-13(25)7-11)10-27(20(14)26-9-12)21(29)18-16(23)5-2-6-17(18)24/h1-10H,25H2.
What are the key properties of (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 489.16 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 146302448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).