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

C25H28FN3O3 — CID 10457586

IUPAC6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C25H28FN3O3/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
InChIKeyYNBNVUOECVEHTD-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.35
Rot. Bonds6

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

6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (PubChem CID 10457586) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
PubChem CID10457586
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C25H28FN3O3/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
InChIKeyYNBNVUOECVEHTD-UHFFFAOYSA-N
XLogP4.35
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The IUPAC name of 6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (CID 10457586) is 6-fluoro-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-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The canonical SMILES for 6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one is COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCCCC1.
What is the InChIKey of 6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The InChIKey is YNBNVUOECVEHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/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-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one has a molecular weight of 437.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one is sourced from PubChem (CID 10457586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).