acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate)

C167H197N25O23 — CID 159809196

About acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate)

acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate) (PubChem CID 159809196) has the molecular formula C167H197N25O23 and a molecular weight of 2922.56 g/mol. Its IUPAC name is acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate).

Molecular Properties

• Compound Name: acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate)
• PubChem CID: 159809196
• Molecular Formula: C167H197N25O23
• Molecular Weight: 2922.56 g/mol
• Exact Mass: 2920.50
• IUPAC Name: acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate)
• SMILES: CC(=O)O.CC(=O)OC(CNc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3)COc1ccc(C)cc1C.CC(=O)OC(CNc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3)COc1ccc(C)cc1C.COc1nccc(NCC(O)COc2ccc(C)cc2C)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)C(=O)N(C2CCN(C)CC2)C4)c(C)c1.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)CN(C2CCN(C)CC2)C4)c(C)c1
• InChI: InChI=1S/2C34H39N5O5.C33H39N5O4.C32H37N5O4.C32H39N5O3.C2H4O2/c2*1-20-5-6-31(21(2)13-20)43-19-26(44-22(3)40)17-36-28-7-10-35-33(41)32(28)30-15-23-14-27-24(16-29(23)37-30)18-39(34(27)42)25-8-11-38(4)12-9-25;1-20-5-6-30(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;1-19-4-5-29(20(2)12-19)41-18-24(38)16-34-26-6-9-33-31(39)30(26)28-14-21-13-25-22(15-27(21)35-28)17-37(32(25)40)23-7-10-36(3)11-8-23;1-20-4-5-30(21(2)12-20)40-19-26(38)16-34-27-6-9-33-32(39)31(27)29-14-22-13-23-17-37(18-24(23)15-28(22)35-29)25-7-10-36(3)11-8-25;1-2(3)4/h2*5-7,10,13-14,16,25-26H,8-9,11-12,15,17-19H2,1-4H3,(H2,35,36,41);5-7,10,13-14,16,24-25,39H,8-9,11-12,15,17-19H2,1-4H3,(H,34,35);4-6,9,12-13,15,23-24,38H,7-8,10-11,14,16-18H2,1-3H3,(H2,33,34,39);4-6,9,12-13,15,25-26,38H,7-8,10-11,14,16-19H2,1-3H3,(H2,33,34,39);1H3,(H,3,4)
• InChIKey: YBWDLPIVTNFCJN-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 572.93 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 43
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2922.56
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate)?

The IUPAC name of acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate) (CID 159809196) is acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate).

What is the SMILES notation for acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate)?

The canonical SMILES for acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate) is CC(=O)O.CC(=O)OC(CNc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3)COc1ccc(C)cc1C.CC(=O)OC(CNc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3)COc1ccc(C)cc1C.COc1nccc(NCC(O)COc2ccc(C)cc2C)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C)CC1)C3.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)C(=O)N(C2CCN(C)CC2)C4)c(C)c1.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)CN(C2CCN(C)CC2)C4)c(C)c1.

What is the InChIKey of acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate)?

The InChIKey is YBWDLPIVTNFCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H39N5O5.C33H39N5O4.C32H37N5O4.C32H39N5O3.C2H4O2/c2*1-20-5-6-31(21(2)13-20)43-19-26(44-22(3)40)17-36-28-7-10-35-33(41)32(28)30-15-23-14-27-24(16-29(23)37-30)18-39(34(27)42)25-8-11-38(4)12-9-25;1-20-5-6-30(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;1-19-4-5-29(20(2)12-19)41-18-24(38)16-34-26-6-9-33-31(39)30(26)28-14-21-13-25-22(15-27(21)35-28)17-37(32(25)40)23-7-10-36(3)11-8-23;1-20-4-5-30(21(2)12-20)40-19-26(38)16-34-27-6-9-33-32(39)31(27)29-14-22-13-23-17-37(18-24(23)15-28(22)35-29)25-7-10-36(3)11-8-25;1-2(3)4/h2*5-7,10,13-14,16,25-26H,8-9,11-12,15,17-19H2,1-4H3,(H2,35,36,41);5-7,10,13-14,16,24-25,39H,8-9,11-12,15,17-19H2,1-4H3,(H,34,35);4-6,9,12-13,15,23-24,38H,7-8,10-11,14,16-18H2,1-3H3,(H2,33,34,39);4-6,9,12-13,15,25-26,38H,7-8,10-11,14,16-19H2,1-3H3,(H2,33,34,39);1H3,(H,3,4).

What are the key properties of acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate)?

acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate) has a molecular weight of 2922.56 g/mol, XLogP of 20.16, 43 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;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;4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-3-[6-(1-methylpiperidin-4-yl)-5,7-dihydro-3H-pyrrolo[3,4-f]indol-2-yl]-1H-pyridin-2-one;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;bis([1-(2,4-dimethylphenoxy)-3-[[3-[6-(1-methylpiperidin-4-yl)-5-oxo-3,7-dihydropyrrolo[3,4-f]indol-2-yl]-2-oxo-1H-pyridin-4-yl]amino]propan-2-yl] acetate) is sourced from PubChem (CID 159809196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).