7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C23H22ClN3O3 — CID 22582163

IUPAC7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2cc(C)c(Cl)cc2OC)cc1
InChIInChI=1S/C23H22ClN3O3/c1-4-30-16-9-7-15(8-10-16)27-22(21-17(23(27)28)6-5-11-25-21)26-19-12-14(2)18(24)13-20(19)29-3/h5-13,22,26H,4H2,1-3H3
InChIKeyMQHGJQJIPXJYFT-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.22
Rot. Bonds6

About 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 22582163) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID22582163
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2cc(C)c(Cl)cc2OC)cc1
InChIInChI=1S/C23H22ClN3O3/c1-4-30-16-9-7-15(8-10-16)27-22(21-17(23(27)28)6-5-11-25-21)26-19-12-14(2)18(24)13-20(19)29-3/h5-13,22,26H,4H2,1-3H3
InChIKeyMQHGJQJIPXJYFT-UHFFFAOYSA-N
XLogP5.22
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 22582163) is 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(N2C(=O)c3cccnc3C2Nc2cc(C)c(Cl)cc2OC)cc1.
What is the InChIKey of 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MQHGJQJIPXJYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-4-30-16-9-7-15(8-10-16)27-22(21-17(23(27)28)6-5-11-25-21)26-19-12-14(2)18(24)13-20(19)29-3/h5-13,22,26H,4H2,1-3H3.
What are the key properties of 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 423.90 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22582163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).