acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride

C126H155Cl2F2N33O17S — CID 158100629

About acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride

acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride (PubChem CID 158100629) has the molecular formula C126H155Cl2F2N33O17S and a molecular weight of 2544.81 g/mol. Its IUPAC name is acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride
• PubChem CID: 158100629
• Molecular Formula: C126H155Cl2F2N33O17S
• Molecular Weight: 2544.81 g/mol
• Exact Mass: 2542.13
• IUPAC Name: acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(N3CCc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC#N.CCCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3ccccc32)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(N2CCc3ccccc32)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3ccccc32)n1.CS(=O)(=O)O.Clc1nccc(N2CCc3ccccc32)n1
• InChI: InChI=1S/C27H33N7O2.C24H29N7O3.C24H31N7O.C19H16FN5O3.C12H10ClN3.C7H7FN2O3.C6H15N.C3H3ClO.C2H3N.CH4O3S.CH4O/c1-6-26(35)29-20-17-21(24(36-5)18-23(20)33(4)16-15-32(2)3)30-27-28-13-11-25(31-27)34-14-12-19-9-7-8-10-22(19)34;1-28(2)13-14-29(3)20-16-22(34-4)18(15-21(20)31(32)33)26-24-25-11-9-23(27-24)30-12-10-17-7-5-6-8-19(17)30;1-29(2)13-14-30(3)21-16-22(32-4)19(15-18(21)25)27-24-26-11-9-23(28-24)31-12-10-17-7-5-6-8-20(17)31;1-28-17-10-13(20)16(25(26)27)11-14(17)22-19-21-8-6-18(23-19)24-9-7-12-4-2-3-5-15(12)24;13-12-14-7-5-11(15-12)16-8-6-9-3-1-2-4-10(9)16;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-4-5-6-7(2)3;1-2-3(4)5;1-2-3;1-5(2,3)4;1-2/h6-11,13,17-18H,1,12,14-16H2,2-5H3,(H,29,35)(H,28,30,31);5-9,11,15-16H,10,12-14H2,1-4H3,(H,25,26,27);5-9,11,15-16H,10,12-14,25H2,1-4H3,(H,26,27,28);2-6,8,10-11H,7,9H2,1H3,(H,21,22,23);1-5,7H,6,8H2;2-3H,9H2,1H3;4-6H2,1-3H3;2H,1H2;1H3;1H3,(H,2,3,4);2H,1H3
• InChIKey: ULMRROZFCHXDIE-UHFFFAOYSA-N
• XLogP: 21.42
• TPSA: 588.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 39
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2544.81
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride?

The IUPAC name of acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride (CID 158100629) is acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride.

What is the SMILES notation for acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride?

The canonical SMILES for acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(N3CCc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC#N.CCCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3ccccc32)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(N2CCc3ccccc32)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3ccccc32)n1.CS(=O)(=O)O.Clc1nccc(N2CCc3ccccc32)n1.

What is the InChIKey of acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride?

The InChIKey is ULMRROZFCHXDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2.C24H29N7O3.C24H31N7O.C19H16FN5O3.C12H10ClN3.C7H7FN2O3.C6H15N.C3H3ClO.C2H3N.CH4O3S.CH4O/c1-6-26(35)29-20-17-21(24(36-5)18-23(20)33(4)16-15-32(2)3)30-27-28-13-11-25(31-27)34-14-12-19-9-7-8-10-22(19)34;1-28(2)13-14-29(3)20-16-22(34-4)18(15-21(20)31(32)33)26-24-25-11-9-23(27-24)30-12-10-17-7-5-6-8-19(17)30;1-29(2)13-14-30(3)21-16-22(32-4)19(15-18(21)25)27-24-26-11-9-23(28-24)31-12-10-17-7-5-6-8-20(17)31;1-28-17-10-13(20)16(25(26)27)11-14(17)22-19-21-8-6-18(23-19)24-9-7-12-4-2-3-5-15(12)24;13-12-14-7-5-11(15-12)16-8-6-9-3-1-2-4-10(9)16;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-4-5-6-7(2)3;1-2-3(4)5;1-2-3;1-5(2,3)4;1-2/h6-11,13,17-18H,1,12,14-16H2,2-5H3,(H,29,35)(H,28,30,31);5-9,11,15-16H,10,12-14H2,1-4H3,(H,25,26,27);5-9,11,15-16H,10,12-14,25H2,1-4H3,(H,26,27,28);2-6,8,10-11H,7,9H2,1H3,(H,21,22,23);1-5,7H,6,8H2;2-3H,9H2,1H3;4-6H2,1-3H3;2H,1H2;1H3;1H3,(H,2,3,4);2H,1H3.

What are the key properties of acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride?

acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride has a molecular weight of 2544.81 g/mol, XLogP of 21.42, 39 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-(2-chloropyrimidin-4-yl)-2,3-dihydroindole;4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine;N-[5-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;methanol;prop-2-enoyl chloride is sourced from PubChem (CID 158100629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).