[4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride

C20H22BrClN4O2 — CID 68868233

IUPAC[4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCc1c(Br)cccc1Nc1ncc(C(=O)N2CCOCC2)c2c1ccn2C.Cl
InChIInChI=1S/C20H21BrN4O2.ClH/c1-13-16(21)4-3-5-17(13)23-19-14-6-7-24(2)18(14)15(12-22-19)20(26)25-8-10-27-11-9-25;/h3-7,12H,8-11H2,1-2H3,(H,22,23);1H
InChIKeyAKJIMYXZTPQVGR-UHFFFAOYSA-N
MW465.78 g/mol
LogP4.28
Rot. Bonds3

About [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride

[4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 68868233) has the molecular formula C20H22BrClN4O2 and a molecular weight of 465.78 g/mol. Its IUPAC name is [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID68868233
Molecular FormulaC20H22BrClN4O2
Molecular Weight465.78 g/mol
Exact Mass464.06
IUPAC Name[4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCc1c(Br)cccc1Nc1ncc(C(=O)N2CCOCC2)c2c1ccn2C.Cl
InChIInChI=1S/C20H21BrN4O2.ClH/c1-13-16(21)4-3-5-17(13)23-19-14-6-7-24(2)18(14)15(12-22-19)20(26)25-8-10-27-11-9-25;/h3-7,12H,8-11H2,1-2H3,(H,22,23);1H
InChIKeyAKJIMYXZTPQVGR-UHFFFAOYSA-N
XLogP4.28
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867314
[4-(3-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867452
[4-(5-methoxy-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68868590
[4-(3,4-dimethylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68866647
[4-(5-fluoro-2-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867316
[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68869660
[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 87607051
[4-(3-chloro-4-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68868688
[4-[4-chloro-3-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867250
[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867690
[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68990550
[4-[2-methoxy-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68869763

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride (CID 68868233) is [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride is Cc1c(Br)cccc1Nc1ncc(C(=O)N2CCOCC2)c2c1ccn2C.Cl.
What is the InChIKey of [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is AKJIMYXZTPQVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2.ClH/c1-13-16(21)4-3-5-17(13)23-19-14-6-7-24(2)18(14)15(12-22-19)20(26)25-8-10-27-11-9-25;/h3-7,12H,8-11H2,1-2H3,(H,22,23);1H.
What are the key properties of [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
[4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 465.78 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 68868233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).