2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one

C33H39N5O4 — CID 152817211

About 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one

2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one (PubChem CID 152817211) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one.

Molecular Properties

• Compound Name: 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one
• PubChem CID: 152817211
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one
• SMILES: COc1nccc(NCC(O)COc2ccc(C)cc2C)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3
• InChI: InChI=1S/C33H39N5O4/c1-20-5-6-30(21(2)13-20)42-19-25(39)17-35-27-7-10-34-32(41-4)31(27)29-15-22-14-26-23(16-28(22)36-29)18-38(33(26)40)24-8-11-37(3)12-9-24/h5-7,10,13-14,16,24-25,39H,8-9,11-12,15,17-19H2,1-4H3,(H,34,35)
• InChIKey: SSSAOFJONNUEIY-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 99.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one?

The IUPAC name of 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one (CID 152817211) is 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one.

What is the SMILES notation for 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one?

The canonical SMILES for 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one is COc1nccc(NCC(O)COc2ccc(C)cc2C)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3.

What is the InChIKey of 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one?

The InChIKey is SSSAOFJONNUEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-20-5-6-30(21(2)13-20)42-19-25(39)17-35-27-7-10-34-32(41-4)31(27)29-15-22-14-26-23(16-28(22)36-29)18-38(33(26)40)24-8-11-37(3)12-9-24/h5-7,10,13-14,16,24-25,39H,8-9,11-12,15,17-19H2,1-4H3,(H,34,35).

What are the key properties of 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one?

2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one has a molecular weight of 569.71 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one is sourced from PubChem (CID 152817211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).