2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride

C27H34ClN3O3 — CID 10435428

IUPAC2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride
SMILESCOc1ccc(N2C(=O)c3c(n(C)c4ccccc34)C2C)cc1OCCN1CCC(C)CC1.Cl
InChIInChI=1S/C27H33N3O3.ClH/c1-18-11-13-29(14-12-18)15-16-33-24-17-20(9-10-23(24)32-4)30-19(2)26-25(27(30)31)21-7-5-6-8-22(21)28(26)3;/h5-10,17-19H,11-16H2,1-4H3;1H
InChIKeyWIAXHPKLNYHDRH-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.44
Rot. Bonds6

About 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride

2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride (PubChem CID 10435428) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride
PubChem CID10435428
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride
SMILESCOc1ccc(N2C(=O)c3c(n(C)c4ccccc34)C2C)cc1OCCN1CCC(C)CC1.Cl
InChIInChI=1S/C27H33N3O3.ClH/c1-18-11-13-29(14-12-18)15-16-33-24-17-20(9-10-23(24)32-4)30-19(2)26-25(27(30)31)21-7-5-6-8-22(21)28(26)3;/h5-10,17-19H,11-16H2,1-4H3;1H
InChIKeyWIAXHPKLNYHDRH-UHFFFAOYSA-N
XLogP5.44
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride?
The IUPAC name of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride (CID 10435428) is 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride.
What is the SMILES notation for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride?
The canonical SMILES for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride is COc1ccc(N2C(=O)c3c(n(C)c4ccccc34)C2C)cc1OCCN1CCC(C)CC1.Cl.
What is the InChIKey of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride?
The InChIKey is WIAXHPKLNYHDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3.ClH/c1-18-11-13-29(14-12-18)15-16-33-24-17-20(9-10-23(24)32-4)30-19(2)26-25(27(30)31)21-7-5-6-8-22(21)28(26)3;/h5-10,17-19H,11-16H2,1-4H3;1H.
What are the key properties of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride?
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride has a molecular weight of 484.04 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3,4-dimethyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride is sourced from PubChem (CID 10435428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).