Question 1

What is the IUPAC name of sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride?

Accepted Answer

The IUPAC name of sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride (CID 158671261) is sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride.

Question 2

What is the SMILES notation for sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride?

Accepted Answer

The canonical SMILES for sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride is CC(=O)O.CC(C)I.CC(C)N1C(=O)c2cc(Cl)c([N+](=O)[O-])cc2C1=O.CC(C)N1C(=O)c2cc(N)c(N)cc2C1=O.CC(Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)C(N(C)C)C3=O.CC(N)Cc1cc(F)ccc1F.CN(C)C1C(=O)c2cc(N)c([N+](=O)[O-])cc2C1=O.CN(C)C1C(=O)c2cc3nc(-c4c(Cl)cc[nH]c4=O)[nH]c3cc2C1=O.COc1nccc(Cl)c1-c1nc2cc3c(cc2[nH]1)C(=O)C(N(C)C)C3=O.COc1nccc(Cl)c1C=O.Cc1ccc(F)cc1CC(C)N.Cc1ccc(F)cc1CC(C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)C(N(C)C)C3=O.Cl.Nc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O.O=C1NC(=O)c2cc([N+](=O)[O-])c(Cl)cc21.[H-].[Na+].

Question 3

What is the InChIKey of sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride?

Accepted Answer

The InChIKey is QFZPAQKVZKWJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3.C26H23F2N5O3.C18H15ClN4O3.C17H13ClN4O3.C11H9ClN2O4.C11H11N3O4.C11H13N3O2.C10H14FN.C9H11F2N.C8H3ClN2O4.C8H5N3O4.C7H6ClNO2.C3H7I.C2H4O2.ClH.Na.H/c1-13-5-6-16(28)10-15(13)9-14(2)30-19-7-8-29-27(36)22(19)26-31-20-11-17-18(12-21(20)32-26)25(35)23(24(17)34)33(3)4;1-12(8-13-9-14(27)4-5-17(13)28)30-18-6-7-29-26(36)21(18)25-31-19-10-15-16(11-20(19)32-25)24(35)22(23(15)34)33(2)3;1-23(2)14-15(24)8-6-11-12(7-9(8)16(14)25)22-17(21-11)13-10(19)4-5-20-18(13)26-3;1-22(2)13-14(23)7-5-10-11(6-8(7)15(13)24)21-16(20-10)12-9(18)3-4-19-17(12)25;1-5(2)13-10(15)6-3-8(12)9(14(17)18)4-7(6)11(13)16;1-13(2)9-10(15)5-3-7(12)8(14(17)18)4-6(5)11(9)16;1-5(2)14-10(15)6-3-8(12)9(13)4-7(6)11(14)16;1-7-3-4-10(11)6-9(7)5-8(2)12;1-6(12)4-7-5-8(10)2-3-9(7)11;2*9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12;1-11-7-5(4-10)6(8)2-3-9-7;1-3(2)4;1-2(3)4;;;/h5-8,10-12,14,23H,9H2,1-4H3,(H,31,32)(H2,29,30,36);4-7,9-12,22H,8H2,1-3H3,(H,31,32)(H2,29,30,36);4-7,14H,1-3H3,(H,21,22);3-6,13H,1-2H3,(H,19,25)(H,20,21);3-5H,1-2H3;3-4,9H,12H2,1-2H3;3-5H,12-13H2,1-2H3;3-4,6,8H,5,12H2,1-2H3;2-3,5-6H,4,12H2,1H3;1-2H,(H,10,12,13);1-2H,9H2,(H,10,12,13);2-4H,1H3;3H,1-2H3;1H3,(H,3,4);1H;;/q;;;;;;;;;;;;;;;+1;-1.

Question 4

What are the key properties of sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride?

Accepted Answer

sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride has a molecular weight of 3677.95 g/mol, XLogP of 21.42, 30 rotatable bonds, 18 hydrogen bond donors, and 52 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride is sourced from PubChem (CID 158671261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride
PubChem CID	158671261
Molecular Formula	C168H162Cl6F6IN34NaO34
Molecular Weight	3677.95 g/mol
Exact Mass	3672.90
IUPAC Name	sodium;acetic acid;5-amino-2-(dimethylamino)-6-nitroindene-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;5-chloro-6-nitro-2-propan-2-ylisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;5,6-diamino-2-propan-2-ylisoindole-1,3-dione;1-(2,5-difluorophenyl)propan-2-amine;2-[4-[1-(2,5-difluorophenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(dimethylamino)-3H-cyclopenta[f]benzimidazole-5,7-dione;6-(dimethylamino)-2-[4-[1-(5-fluoro-2-methylphenyl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-3H-cyclopenta[f]benzimidazole-5,7-dione;1-(5-fluoro-2-methylphenyl)propan-2-amine;hydride;2-iodopropane;hydrochloride
SMILES	CC(=O)O.CC(C)I.CC(C)N1C(=O)c2cc(Cl)c([N+](=O)[O-])cc2C1=O.CC(C)N1C(=O)c2cc(N)c(N)cc2C1=O.CC(Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)C(N(C)C)C3=O.CC(N)Cc1cc(F)ccc1F.CN(C)C1C(=O)c2cc(N)c([N+](=O)[O-])cc2C1=O.CN(C)C1C(=O)c2cc3nc(-c4c(Cl)cc[nH]c4=O)[nH]c3cc2C1=O.COc1nccc(Cl)c1-c1nc2cc3c(cc2[nH]1)C(=O)C(N(C)C)C3=O.COc1nccc(Cl)c1C=O.Cc1ccc(F)cc1CC(C)N.Cc1ccc(F)cc1CC(C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)C(N(C)C)C3=O.Cl.Nc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O.O=C1NC(=O)c2cc([N+](=O)[O-])c(Cl)cc21.[H-].[Na+]
InChI	InChI=1S/C27H26FN5O3.C26H23F2N5O3.C18H15ClN4O3.C17H13ClN4O3.C11H9ClN2O4.C11H11N3O4.C11H13N3O2.C10H14FN.C9H11F2N.C8H3ClN2O4.C8H5N3O4.C7H6ClNO2.C3H7I.C2H4O2.ClH.Na.H/c1-13-5-6-16(28)10-15(13)9-14(2)30-19-7-8-29-27(36)22(19)26-31-20-11-17-18(12-21(20)32-26)25(35)23(24(17)34)33(3)4;1-12(8-13-9-14(27)4-5-17(13)28)30-18-6-7-29-26(36)21(18)25-31-19-10-15-16(11-20(19)32-25)24(35)22(23(15)34)33(2)3;1-23(2)14-15(24)8-6-11-12(7-9(8)16(14)25)22-17(21-11)13-10(19)4-5-20-18(13)26-3;1-22(2)13-14(23)7-5-10-11(6-8(7)15(13)24)21-16(20-10)12-9(18)3-4-19-17(12)25;1-5(2)13-10(15)6-3-8(12)9(14(17)18)4-7(6)11(13)16;1-13(2)9-10(15)5-3-7(12)8(14(17)18)4-6(5)11(9)16;1-5(2)14-10(15)6-3-8(12)9(13)4-7(6)11(14)16;1-7-3-4-10(11)6-9(7)5-8(2)12;1-6(12)4-7-5-8(10)2-3-9(7)11;2*9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12;1-11-7-5(4-10)6(8)2-3-9-7;1-3(2)4;1-2(3)4;;;/h5-8,10-12,14,23H,9H2,1-4H3,(H,31,32)(H2,29,30,36);4-7,9-12,22H,8H2,1-3H3,(H,31,32)(H2,29,30,36);4-7,14H,1-3H3,(H,21,22);3-6,13H,1-2H3,(H,19,25)(H,20,21);3-5H,1-2H3;3-4,9H,12H2,1-2H3;3-5H,12-13H2,1-2H3;3-4,6,8H,5,12H2,1-2H3;2-3,5-6H,4,12H2,1H3;1-2H,(H,10,12,13);1-2H,9H2,(H,10,12,13);2-4H,1H3;3H,1-2H3;1H3,(H,3,4);1H;;/q;;;;;;;;;;;;;;;+1;-1
InChIKey	QFZPAQKVZKWJOK-UHFFFAOYSA-N
XLogP	21.42
TPSA	1018.65 Å²
H-Bond Donors	18
H-Bond Acceptors	52
Rotatable Bonds	30
Heavy Atoms	250
Complexity	—

Rule	Value
MW ≤ 500	3677.95
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	52

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions