4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride

C165H201BrCl4N14O29 — CID 158142482

About 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride

4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride (PubChem CID 158142482) has the molecular formula C165H201BrCl4N14O29 and a molecular weight of 3067.21 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride
• PubChem CID: 158142482
• Molecular Formula: C165H201BrCl4N14O29
• Molecular Weight: 3067.21 g/mol
• Exact Mass: 3062.27
• IUPAC Name: 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride
• SMILES: C.C.C.C.C#CCBr.C#CCOc1ccc2[nH]c3c(c2c1)C[C@H](C(=O)OC)N(C(=O)CCl)[C@H]3c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.C#CCOc1ccc2[nH]c3c(c2c1)C[C@H](C(=O)OC)NC3c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.C#CCOc1ccc2[nH]cc(C[C@@H](N)C(=O)OC)c2c1.C#CCOc1ccc2[nH]cc(C[C@@H](N)C(=O)OC)c2c1.C#CCOc1ccc2[nH]cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)c2c1.COC(=O)[C@@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)OC(C)(C)C.Cl.O.O=C(Cl)CCl.O=Cc1ccc(C(=O)CC23CC4CC(CC(C4)C2)C3)cc1.[2H]CC
• InChI: InChI=1S/C35H36ClN3O5.C33H35N3O4.C20H24N2O5.C19H22O2.C17H22N2O5.2C15H16N2O3.C3H3Br.C2H2Cl2O.C2H6.4CH4.ClH.H2O/c1-3-10-44-25-8-9-28-26(14-25)27-15-29(34(42)43-2)39(30(40)19-36)32(31(27)37-28)23-4-6-24(7-5-23)33(41)38-35-16-20-11-21(17-35)13-22(12-20)18-35;1-3-10-40-24-8-9-27-25(14-24)26-15-28(32(38)39-2)35-29(30(26)34-27)22-4-6-23(7-5-22)31(37)36-33-16-19-11-20(17-33)13-21(12-19)18-33;1-6-9-26-14-7-8-16-15(11-14)13(12-21-16)10-17(18(23)25-5)22-19(24)27-20(2,3)4;20-12-13-1-3-17(4-2-13)18(21)11-19-8-14-5-15(9-19)7-16(6-14)10-19;1-17(2,3)24-16(22)19-14(15(21)23-4)7-10-9-18-13-6-5-11(20)8-12(10)13;2*1-3-6-20-11-4-5-14-12(8-11)10(9-17-14)7-13(16)15(18)19-2;1-2-3-4;3-1-2(4)5;1-2;;;;;;/h1,4-9,14,20-22,29,32,37H,10-13,15-19H2,2H3,(H,38,41);1,4-9,14,19-21,28-29,34-35H,10-13,15-18H2,2H3,(H,36,37);1,7-8,11-12,17,21H,9-10H2,2-5H3,(H,22,24);1-4,12,14-16H,5-11H2;5-6,8-9,14,18,20H,7H2,1-4H3,(H,19,22);2*1,4-5,8-9,13,17H,6-7,16H2,2H3;1H,3H2;1H2;1-2H3;4*1H4;1H;1H2/t20?,21?,22?,29-,32+,35?;19?,20?,21?,28-,29?,33?;17-;;14-;2*13-;;;;;;;;;/m111.111........./s1/i;;;;;;;;;1D
• InChIKey: ZKPWSBKUXHGOTE-KNMUIQSBSA-N
• XLogP: 26.97
• TPSA: 620.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3067.21
LogP ≤ 5	26.97
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride?

The IUPAC name of 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride (CID 158142482) is 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride.

What is the SMILES notation for 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride?

The canonical SMILES for 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride is C.C.C.C.C#CCBr.C#CCOc1ccc2[nH]c3c(c2c1)C[C@H](C(=O)OC)N(C(=O)CCl)[C@H]3c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.C#CCOc1ccc2[nH]c3c(c2c1)C[C@H](C(=O)OC)NC3c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.C#CCOc1ccc2[nH]cc(C[C@@H](N)C(=O)OC)c2c1.C#CCOc1ccc2[nH]cc(C[C@@H](N)C(=O)OC)c2c1.C#CCOc1ccc2[nH]cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)c2c1.COC(=O)[C@@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)OC(C)(C)C.Cl.O.O=C(Cl)CCl.O=Cc1ccc(C(=O)CC23CC4CC(CC(C4)C2)C3)cc1.[2H]CC.

What is the InChIKey of 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride?

The InChIKey is ZKPWSBKUXHGOTE-KNMUIQSBSA-N. The full InChI is InChI=1S/C35H36ClN3O5.C33H35N3O4.C20H24N2O5.C19H22O2.C17H22N2O5.2C15H16N2O3.C3H3Br.C2H2Cl2O.C2H6.4CH4.ClH.H2O/c1-3-10-44-25-8-9-28-26(14-25)27-15-29(34(42)43-2)39(30(40)19-36)32(31(27)37-28)23-4-6-24(7-5-23)33(41)38-35-16-20-11-21(17-35)13-22(12-20)18-35;1-3-10-40-24-8-9-27-25(14-24)26-15-28(32(38)39-2)35-29(30(26)34-27)22-4-6-23(7-5-22)31(37)36-33-16-19-11-20(17-33)13-21(12-19)18-33;1-6-9-26-14-7-8-16-15(11-14)13(12-21-16)10-17(18(23)25-5)22-19(24)27-20(2,3)4;20-12-13-1-3-17(4-2-13)18(21)11-19-8-14-5-15(9-19)7-16(6-14)10-19;1-17(2,3)24-16(22)19-14(15(21)23-4)7-10-9-18-13-6-5-11(20)8-12(10)13;2*1-3-6-20-11-4-5-14-12(8-11)10(9-17-14)7-13(16)15(18)19-2;1-2-3-4;3-1-2(4)5;1-2;;;;;;/h1,4-9,14,20-22,29,32,37H,10-13,15-19H2,2H3,(H,38,41);1,4-9,14,19-21,28-29,34-35H,10-13,15-18H2,2H3,(H,36,37);1,7-8,11-12,17,21H,9-10H2,2-5H3,(H,22,24);1-4,12,14-16H,5-11H2;5-6,8-9,14,18,20H,7H2,1-4H3,(H,19,22);2*1,4-5,8-9,13,17H,6-7,16H2,2H3;1H,3H2;1H2;1-2H3;4*1H4;1H;1H2/t20?,21?,22?,29-,32+,35?;19?,20?,21?,28-,29?,33?;17-;;14-;2*13-;;;;;;;;;/m111.111........./s1/i;;;;;;;;;1D;;;;;;.

What are the key properties of 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride?

4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride has a molecular weight of 3067.21 g/mol, XLogP of 26.97, 38 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-adamantyl)acetyl]benzaldehyde;3-bromoprop-1-yne;2-chloroacetyl chloride;deuterioethane;methane;methyl (1S,3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-2-(2-chloroacetyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (3R)-1-[4-(1-adamantylcarbamoyl)phenyl]-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;bis(methyl (2R)-2-amino-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate);methyl (2R)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoate;hydrate;hydrochloride is sourced from PubChem (CID 158142482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).