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

C25H28ClN3O3 — CID 10413268

IUPAC6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4ccc(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C25H28ClN3O3/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
InChIKeyNJQUATWTCFAQNO-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.87
Rot. Bonds6

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

6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (PubChem CID 10413268) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
PubChem CID10413268
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one
SMILESCOc1ccc(N2Cc3c(c4ccc(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C25H28ClN3O3/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
InChIKeyNJQUATWTCFAQNO-UHFFFAOYSA-N
XLogP4.87
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The IUPAC name of 6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one (CID 10413268) is 6-chloro-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-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The canonical SMILES for 6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one is COc1ccc(N2Cc3c(c4ccc(Cl)cc4n3C)C2=O)cc1OCCN1CCCCC1.
What is the InChIKey of 6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
The InChIKey is NJQUATWTCFAQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/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-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one?
6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one has a molecular weight of 453.97 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one is sourced from PubChem (CID 10413268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).