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

C26H30FN3O3 — CID 10435572

IUPAC5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C26H30FN3O3/c1-17-9-11-29(12-10-17)13-14-33-23-15-18(7-8-22(23)32-3)30-16-21-24(26(30)31)19-5-4-6-20(27)25(19)28(21)2/h4-8,15,17H,9-14,16H2,1-3H3
InChIKeyJNLFLPPNFADZFN-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.60
Rot. Bonds6

About 5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one

5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (PubChem CID 10435572) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one.

Molecular Properties

Compound Name5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
PubChem CID10435572
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C26H30FN3O3/c1-17-9-11-29(12-10-17)13-14-33-23-15-18(7-8-22(23)32-3)30-16-21-24(26(30)31)19-5-4-6-20(27)25(19)28(21)2/h4-8,15,17H,9-14,16H2,1-3H3
InChIKeyJNLFLPPNFADZFN-UHFFFAOYSA-N
XLogP4.60
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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 5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (CID 10435572) is 5-fluoro-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 5-fluoro-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 5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one is COc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The InChIKey is JNLFLPPNFADZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-17-9-11-29(12-10-17)13-14-33-23-15-18(7-8-22(23)32-3)30-16-21-24(26(30)31)19-5-4-6-20(27)25(19)28(21)2/h4-8,15,17H,9-14,16H2,1-3H3.
What are the key properties of 5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
5-fluoro-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 451.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 10435572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).