6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride

C25H28Cl3N3O3 — CID 10346748

IUPAC6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride
SMILESCOc1ccc(N2Cc3c(c4cc(Cl)c(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1.Cl
InChIInChI=1S/C25H27Cl2N3O3.ClH/c1-28-20-14-19(27)18(26)13-17(20)24-21(28)15-30(25(24)31)16-6-7-22(32-2)23(12-16)33-11-10-29-8-4-3-5-9-29;/h6-7,12-14H,3-5,8-11,15H2,1-2H3;1H
InChIKeySDUBQQKOTFMWHX-UHFFFAOYSA-N
MW524.88 g/mol
LogP5.94
Rot. Bonds6

About 6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride

6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride (PubChem CID 10346748) has the molecular formula C25H28Cl3N3O3 and a molecular weight of 524.88 g/mol. Its IUPAC name is 6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride.

Molecular Properties

Compound Name6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride
PubChem CID10346748
Molecular FormulaC25H28Cl3N3O3
Molecular Weight524.88 g/mol
Exact Mass523.12
IUPAC Name6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride
SMILESCOc1ccc(N2Cc3c(c4cc(Cl)c(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1.Cl
InChIInChI=1S/C25H27Cl2N3O3.ClH/c1-28-20-14-19(27)18(26)13-17(20)24-21(28)15-30(25(24)31)16-6-7-22(32-2)23(12-16)33-11-10-29-8-4-3-5-9-29;/h6-7,12-14H,3-5,8-11,15H2,1-2H3;1H
InChIKeySDUBQQKOTFMWHX-UHFFFAOYSA-N
XLogP5.94
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 55.94
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
CID 142938999
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-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
2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 71529006
4-(3-fluorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 24887290
9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride
CID 173202299
2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 142712885
7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride
CID 11237289
1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-phenylimidazolidine-2,4-dione
CID 71218006
4-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
CID 11225281
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 24887970

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride?
The IUPAC name of 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) is 6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride.
What is the SMILES notation for 6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride?
The canonical SMILES for 6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride is COc1ccc(N2Cc3c(c4cc(Cl)c(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1.Cl.
What is the InChIKey of 6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride?
The InChIKey is SDUBQQKOTFMWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3.ClH/c1-28-20-14-19(27)18(26)13-17(20)24-21(28)15-30(25(24)31)16-6-7-22(32-2)23(12-16)33-11-10-29-8-4-3-5-9-29;/h6-7,12-14H,3-5,8-11,15H2,1-2H3;1H.
What are the key properties of 6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride?
6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride has a molecular weight of 524.88 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride is sourced from PubChem (CID 10346748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).