7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one

C26H30ClN3O3 — CID 10255548

IUPAC7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C26H30ClN3O3/c1-17-8-10-29(11-9-17)12-13-33-24-15-19(5-7-23(24)32-3)30-16-22-25(26(30)31)20-14-18(27)4-6-21(20)28(22)2/h4-7,14-15,17H,8-13,16H2,1-3H3
InChIKeyFWYDEFAULIELSC-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.11
Rot. Bonds6

About 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one

7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (PubChem CID 10255548) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one.

Molecular Properties

Compound Name7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
PubChem CID10255548
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C26H30ClN3O3/c1-17-8-10-29(11-9-17)12-13-33-24-15-19(5-7-23(24)32-3)30-16-22-25(26(30)31)20-14-18(27)4-6-21(20)28(22)2/h4-7,14-15,17H,8-13,16H2,1-3H3
InChIKeyFWYDEFAULIELSC-UHFFFAOYSA-N
XLogP5.11
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The IUPAC name of 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (CID 10255548) is 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one.
What is the SMILES notation for 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The canonical SMILES for 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one is COc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The InChIKey is FWYDEFAULIELSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-17-8-10-29(11-9-17)12-13-33-24-15-19(5-7-23(24)32-3)30-16-22-25(26(30)31)20-14-18(27)4-6-21(20)28(22)2/h4-7,14-15,17H,8-13,16H2,1-3H3.
What are the key properties of 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one has a molecular weight of 468.00 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one is sourced from PubChem (CID 10255548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).