2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide

C130H158BrClIN11O20SZn — CID 159286067

About 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide

2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 159286067) has the molecular formula C130H158BrClIN11O20SZn and a molecular weight of 2534.47 g/mol. Its IUPAC name is 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

• Compound Name: 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide
• PubChem CID: 159286067
• Molecular Formula: C130H158BrClIN11O20SZn
• Molecular Weight: 2534.47 g/mol
• Exact Mass: 2529.86
• IUPAC Name: 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide
• SMILES: CC1(C)C[C@@H](c2ccc3[nH]c(C(=O)O)cc3c2)CCO1.CC1(C)C[CH-]CCO1.CCOC(=O)c1cc2cc(Br)ccc2[nH]1.CCOC(=O)c1cc2cc(C3CCOC(C)(C)C3)ccc2[nH]1.CCOC(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2[nH]1.CN(C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2n1CC#N)c1ccccc1.CNc1ccccc1.C[C@@H]1COS(=O)(=O)O1.N#CCCl.[Zn+]I
• InChI: InChI=1S/C25H27N3O2.C23H26N2O2.2C18H23NO3.C16H19NO3.C11H10BrNO2.C7H9N.C7H13O.C3H6O4S.C2H2ClN.HI.Zn/c1-25(2)17-19(11-14-30-25)18-9-10-22-20(15-18)16-23(28(22)13-12-26)24(29)27(3)21-7-5-4-6-8-21;1-23(2)15-17(11-12-27-23)16-9-10-20-18(13-16)14-21(24-20)22(26)25(3)19-7-5-4-6-8-19;2*1-4-21-17(20)16-10-14-9-12(5-6-15(14)19-16)13-7-8-22-18(2,3)11-13;1-16(2)9-11(5-6-20-16)10-3-4-13-12(7-10)8-14(17-13)15(18)19;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;1-8-7-5-3-2-4-6-7;1-7(2)5-3-4-6-8-7;1-3-2-6-8(4,5)7-3;3-1-2-4;;/h4-10,15-16,19H,11,13-14,17H2,1-3H3;4-10,13-14,17,24H,11-12,15H2,1-3H3;2*5-6,9-10,13,19H,4,7-8,11H2,1-3H3;3-4,7-8,11,17H,5-6,9H2,1-2H3,(H,18,19);3-6,13H,2H2,1H3;2-6,8H,1H3;3H,4-6H2,1-2H3;3H,2H2,1H3;1H2;1H;/q;;;;;;;-1;;;;+2/p-1/t19-;17-;13-;;11-;;;;3-;;;/m000.0...1.../s1
• InChIKey: KZNFWFQWOFGOKU-ZVTQFVMZSA-M
• XLogP: 29.72
• TPSA: 408.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2534.47
LogP ≤ 5	29.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide?

The IUPAC name of 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide (CID 159286067) is 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide.

What is the SMILES notation for 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide?

The canonical SMILES for 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide is CC1(C)C[C@@H](c2ccc3[nH]c(C(=O)O)cc3c2)CCO1.CC1(C)C[CH-]CCO1.CCOC(=O)c1cc2cc(Br)ccc2[nH]1.CCOC(=O)c1cc2cc(C3CCOC(C)(C)C3)ccc2[nH]1.CCOC(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2[nH]1.CN(C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2[nH]1)c1ccccc1.CN(C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2n1CC#N)c1ccccc1.CNc1ccccc1.C[C@@H]1COS(=O)(=O)O1.N#CCCl.[Zn+]I.

What is the InChIKey of 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide?

The InChIKey is KZNFWFQWOFGOKU-ZVTQFVMZSA-M. The full InChI is InChI=1S/C25H27N3O2.C23H26N2O2.2C18H23NO3.C16H19NO3.C11H10BrNO2.C7H9N.C7H13O.C3H6O4S.C2H2ClN.HI.Zn/c1-25(2)17-19(11-14-30-25)18-9-10-22-20(15-18)16-23(28(22)13-12-26)24(29)27(3)21-7-5-4-6-8-21;1-23(2)15-17(11-12-27-23)16-9-10-20-18(13-16)14-21(24-20)22(26)25(3)19-7-5-4-6-8-19;2*1-4-21-17(20)16-10-14-9-12(5-6-15(14)19-16)13-7-8-22-18(2,3)11-13;1-16(2)9-11(5-6-20-16)10-3-4-13-12(7-10)8-14(17-13)15(18)19;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;1-8-7-5-3-2-4-6-7;1-7(2)5-3-4-6-8-7;1-3-2-6-8(4,5)7-3;3-1-2-4;;/h4-10,15-16,19H,11,13-14,17H2,1-3H3;4-10,13-14,17,24H,11-12,15H2,1-3H3;2*5-6,9-10,13,19H,4,7-8,11H2,1-3H3;3-4,7-8,11,17H,5-6,9H2,1-2H3,(H,18,19);3-6,13H,2H2,1H3;2-6,8H,1H3;3H,4-6H2,1-2H3;3H,2H2,1H3;1H2;1H;/q;;;;;;;-1;;;;+2/p-1/t19-;17-;13-;;11-;;;;3-;;;/m000.0...1.../s1.

What are the key properties of 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide?

2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 2534.47 g/mol, XLogP of 29.72, 18 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroacetonitrile;1-(cyanomethyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenylindole-2-carboxamide;5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid;5-[(4S)-2,2-dimethyloxan-4-yl]-N-methyl-N-phenyl-1H-indole-2-carboxamide;6,6-dimethyl-2,3,4,5-tetrahydropyran-4-ide;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-(2,2-dimethyloxan-4-yl)-1H-indole-2-carboxylate;ethyl 5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate;iodozinc(1+);N-methylaniline;(4R)-4-methyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 159286067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).