6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one

C25H28BrN3O3 — CID 142938999

IUPAC6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4ccc(Br)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C25H28BrN3O3/c1-27-20-14-17(26)6-8-19(20)24-21(27)16-29(25(24)30)18-7-9-22(31-2)23(15-18)32-13-12-28-10-4-3-5-11-28/h6-9,14-15H,3-5,10-13,16H2,1-2H3
InChIKeyPXXINIRAJXYHFW-UHFFFAOYSA-N
MW498.42 g/mol
LogP4.97
Rot. Bonds6

About 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one

6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (PubChem CID 142938999) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
PubChem CID142938999
Molecular FormulaC25H28BrN3O3
Molecular Weight498.42 g/mol
Exact Mass497.13
IUPAC Name6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4ccc(Br)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C25H28BrN3O3/c1-27-20-14-17(26)6-8-19(20)24-21(27)16-29(25(24)30)18-7-9-22(31-2)23(15-18)32-13-12-28-10-4-3-5-11-28/h6-9,14-15H,3-5,10-13,16H2,1-2H3
InChIKeyPXXINIRAJXYHFW-UHFFFAOYSA-N
XLogP4.97
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;methane
CID 142938998
6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride
CID 10346748
6-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
CID 10368204
10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride
CID 69366723
7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride
CID 11237289
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one
CID 67215076
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
4-(3-fluorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 24887290
1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-phenylimidazolidine-2,4-dione
CID 71218006
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 24887970
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methylpyrrolo[3,4-b]indol-1-ol
CID 90797058

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The IUPAC name of 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (CID 142938999) is 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one.
What is the SMILES notation for 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The canonical SMILES for 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one is COc1ccc(N2Cc3c(c4ccc(Br)cc4n3C)C2=O)cc1OCCN1CCCCC1.
What is the InChIKey of 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The InChIKey is PXXINIRAJXYHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-27-20-14-17(26)6-8-19(20)24-21(27)16-29(25(24)30)18-7-9-22(31-2)23(15-18)32-13-12-28-10-4-3-5-11-28/h6-9,14-15H,3-5,10-13,16H2,1-2H3.
What are the key properties of 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one has a molecular weight of 498.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one is sourced from PubChem (CID 142938999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).