acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol

C131H156Cl3I2N21O25 — CID 158842834

About acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol

acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol (PubChem CID 158842834) has the molecular formula C131H156Cl3I2N21O25 and a molecular weight of 2784.98 g/mol. Its IUPAC name is acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol.

Molecular Properties

• Compound Name: acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol
• PubChem CID: 158842834
• Molecular Formula: C131H156Cl3I2N21O25
• Molecular Weight: 2784.98 g/mol
• Exact Mass: 2781.87
• IUPAC Name: acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol
• SMILES: C.CC(=O)O.CCO.CN1CCC(N2C(=O)c3cc(N)c(N)cc3C2=O)CC1.CN1CCC(N2C(=O)c3cc(N)c([N+](=O)[O-])cc3C2=O)CC1.CO.COc1nccc(I)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C3=O.COc1nccc(I)c1C=O.Cc1ccc(OC[C@H](O)C/N=C2\C=CCC(Cl)C2=C2Cc3cc4c(cc3N2)C(=O)N(C2CCNCC2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CN)c(C)c1.O=C1c2cc3c(cc2C(=O)N1C1CCNCC1)N=C(C1=C(Cl)C=CCC1Cl)C3
• InChI: InChI=1S/C32H35ClN4O4.C26H27IN4O5.C21H19Cl2N3O2.C14H16N4O4.C14H18N4O2.C11H17NO2.C7H6INO2.C2H4O2.C2H6O.CH4O.CH4/c1-18-6-7-29(19(2)12-18)41-17-22(38)16-35-26-5-3-4-25(33)30(26)28-14-20-13-23-24(15-27(20)36-28)32(40)37(31(23)39)21-8-10-34-11-9-21;1-26(2,3)36-25(34)30-9-6-15(7-10-30)31-23(32)16-11-14-12-20(29-19(14)13-17(16)24(31)33)21-18(27)5-8-28-22(21)35-4;22-15-2-1-3-16(23)19(15)18-9-11-8-13-14(10-17(11)25-18)21(28)26(20(13)27)12-4-6-24-7-5-12;1-16-4-2-8(3-5-16)17-13(19)9-6-11(15)12(18(21)22)7-10(9)14(17)20;1-17-4-2-8(3-5-17)18-13(19)9-6-11(15)12(16)7-10(9)14(18)20;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12;1-11-7-5(4-10)6(8)2-3-9-7;1-2(3)4;1-2-3;1-2;/h3,5-7,12-13,15,21-22,25,34,36,38H,4,8-11,14,16-17H2,1-2H3;5,8,11,13,15H,6-7,9-10,12H2,1-4H3;1-2,8,10,12,16,24H,3-7,9H2;6-8H,2-5,15H2,1H3;6-8H,2-5,15-16H2,1H3;3-5,10,13H,6-7,12H2,1-2H3;2-4H,1H3;1H3,(H,3,4);3H,2H2,1H3;2H,1H3;1H4/b30-28?,35-26+;;;;;;;;;;/t22-,25?;;;;;10-;;;;;/m1....1...../s1
• InChIKey: AXYMWDAPJIMYJI-GGGLODRJSA-N
• XLogP: 16.66
• TPSA: 641.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 20
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2784.98
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol?

The IUPAC name of acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol (CID 158842834) is acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol.

What is the SMILES notation for acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol?

The canonical SMILES for acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol is C.CC(=O)O.CCO.CN1CCC(N2C(=O)c3cc(N)c(N)cc3C2=O)CC1.CN1CCC(N2C(=O)c3cc(N)c([N+](=O)[O-])cc3C2=O)CC1.CO.COc1nccc(I)c1C1=Nc2cc3c(cc2C1)C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C3=O.COc1nccc(I)c1C=O.Cc1ccc(OC[C@H](O)C/N=C2\C=CCC(Cl)C2=C2Cc3cc4c(cc3N2)C(=O)N(C2CCNCC2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CN)c(C)c1.O=C1c2cc3c(cc2C(=O)N1C1CCNCC1)N=C(C1=C(Cl)C=CCC1Cl)C3.

What is the InChIKey of acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol?

The InChIKey is AXYMWDAPJIMYJI-GGGLODRJSA-N. The full InChI is InChI=1S/C32H35ClN4O4.C26H27IN4O5.C21H19Cl2N3O2.C14H16N4O4.C14H18N4O2.C11H17NO2.C7H6INO2.C2H4O2.C2H6O.CH4O.CH4/c1-18-6-7-29(19(2)12-18)41-17-22(38)16-35-26-5-3-4-25(33)30(26)28-14-20-13-23-24(15-27(20)36-28)32(40)37(31(23)39)21-8-10-34-11-9-21;1-26(2,3)36-25(34)30-9-6-15(7-10-30)31-23(32)16-11-14-12-20(29-19(14)13-17(16)24(31)33)21-18(27)5-8-28-22(21)35-4;22-15-2-1-3-16(23)19(15)18-9-11-8-13-14(10-17(11)25-18)21(28)26(20(13)27)12-4-6-24-7-5-12;1-16-4-2-8(3-5-16)17-13(19)9-6-11(15)12(18(21)22)7-10(9)14(17)20;1-17-4-2-8(3-5-17)18-13(19)9-6-11(15)12(16)7-10(9)14(18)20;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12;1-11-7-5(4-10)6(8)2-3-9-7;1-2(3)4;1-2-3;1-2;/h3,5-7,12-13,15,21-22,25,34,36,38H,4,8-11,14,16-17H2,1-2H3;5,8,11,13,15H,6-7,9-10,12H2,1-4H3;1-2,8,10,12,16,24H,3-7,9H2;6-8H,2-5,15H2,1H3;6-8H,2-5,15-16H2,1H3;3-5,10,13H,6-7,12H2,1-2H3;2-4H,1H3;1H3,(H,3,4);3H,2H2,1H3;2H,1H3;1H4/b30-28?,35-26+;;;;;;;;;;/t22-,25?;;;;;10-;;;;;/m1....1...../s1.

What are the key properties of acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol?

acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol has a molecular weight of 2784.98 g/mol, XLogP of 16.66, 20 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-(1-methylpiperidin-4-yl)-6-nitroisoindole-1,3-dione;tert-butyl 4-[2-(4-iodo-2-methoxy-3-pyridinyl)-5,7-dioxo-3H-pyrrolo[3,4-f]indol-6-yl]piperidine-1-carboxylate;2-[6-chloro-2-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]iminocyclohex-3-en-1-ylidene]-6-piperidin-4-yl-1,3-dihydropyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-(1-methylpiperidin-4-yl)isoindole-1,3-dione;2-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]indole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde;methane;methanol is sourced from PubChem (CID 158842834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).