1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride

C130H136BrClN18O15 — CID 158588294

About 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride

1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride (PubChem CID 158588294) has the molecular formula C130H136BrClN18O15 and a molecular weight of 2305.99 g/mol. Its IUPAC name is 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride
• PubChem CID: 158588294
• Molecular Formula: C130H136BrClN18O15
• Molecular Weight: 2305.99 g/mol
• Exact Mass: 2302.93
• IUPAC Name: 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride
• SMILES: CC(=O)n1cc(C)c2cc(C(=O)CBr)c(OCc3ccccc3)cc21.Cc1c[nH]c2cc(O)c(-c3[nH]ncc3N3CCNCC3)cc12.Cc1c[nH]c2cc(OCc3ccccc3)c(-c3[nH]ncc3N3CCN(C(=O)OCc4ccccc4)CC3)cc12.Cc1c[nH]c2cc(OCc3ccccc3)c(C(=O)/C(=C/N(C)C)N3CCN(C(=O)OCc4ccccc4)CC3)cc12.Cc1c[nH]c2cc(OCc3ccccc3)c(C(=O)CN3CCN(C(=O)OCc4ccccc4)CC3)cc12.Cl
• InChI: InChI=1S/C33H36N4O4.C31H31N5O3.C30H31N3O4.C20H18BrNO3.C16H19N5O.ClH/c1-24-20-34-29-19-31(40-22-25-10-6-4-7-11-25)28(18-27(24)29)32(38)30(21-35(2)3)36-14-16-37(17-15-36)33(39)41-23-26-12-8-5-9-13-26;1-22-18-32-27-17-29(38-20-23-8-4-2-5-9-23)26(16-25(22)27)30-28(19-33-34-30)35-12-14-36(15-13-35)31(37)39-21-24-10-6-3-7-11-24;1-22-18-31-27-17-29(36-20-23-8-4-2-5-9-23)26(16-25(22)27)28(34)19-32-12-14-33(15-13-32)30(35)37-21-24-10-6-3-7-11-24;1-13-11-22(14(2)23)18-9-20(17(8-16(13)18)19(24)10-21)25-12-15-6-4-3-5-7-15;1-10-8-18-13-7-15(22)12(6-11(10)13)16-14(9-19-20-16)21-4-2-17-3-5-21;/h4-13,18-21,34H,14-17,22-23H2,1-3H3;2-11,16-19,32H,12-15,20-21H2,1H3,(H,33,34);2-11,16-18,31H,12-15,19-21H2,1H3;3-9,11H,10,12H2,1-2H3;6-9,17-18,22H,2-5H2,1H3,(H,19,20);1H/b30-21-
• InChIKey: QEMOCIHZVMTVDM-XSVKGIIWSA-N
• XLogP: 23.86
• TPSA: 367.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2305.99
LogP ≤ 5	23.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride?

The IUPAC name of 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride (CID 158588294) is 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride.

What is the SMILES notation for 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride?

The canonical SMILES for 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride is CC(=O)n1cc(C)c2cc(C(=O)CBr)c(OCc3ccccc3)cc21.Cc1c[nH]c2cc(O)c(-c3[nH]ncc3N3CCNCC3)cc12.Cc1c[nH]c2cc(OCc3ccccc3)c(-c3[nH]ncc3N3CCN(C(=O)OCc4ccccc4)CC3)cc12.Cc1c[nH]c2cc(OCc3ccccc3)c(C(=O)/C(=C/N(C)C)N3CCN(C(=O)OCc4ccccc4)CC3)cc12.Cc1c[nH]c2cc(OCc3ccccc3)c(C(=O)CN3CCN(C(=O)OCc4ccccc4)CC3)cc12.Cl.

What is the InChIKey of 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride?

The InChIKey is QEMOCIHZVMTVDM-XSVKGIIWSA-N. The full InChI is InChI=1S/C33H36N4O4.C31H31N5O3.C30H31N3O4.C20H18BrNO3.C16H19N5O.ClH/c1-24-20-34-29-19-31(40-22-25-10-6-4-7-11-25)28(18-27(24)29)32(38)30(21-35(2)3)36-14-16-37(17-15-36)33(39)41-23-26-12-8-5-9-13-26;1-22-18-32-27-17-29(38-20-23-8-4-2-5-9-23)26(16-25(22)27)30-28(19-33-34-30)35-12-14-36(15-13-35)31(37)39-21-24-10-6-3-7-11-24;1-22-18-31-27-17-29(36-20-23-8-4-2-5-9-23)26(16-25(22)27)28(34)19-32-12-14-33(15-13-32)30(35)37-21-24-10-6-3-7-11-24;1-13-11-22(14(2)23)18-9-20(17(8-16(13)18)19(24)10-21)25-12-15-6-4-3-5-7-15;1-10-8-18-13-7-15(22)12(6-11(10)13)16-14(9-19-20-16)21-4-2-17-3-5-21;/h4-13,18-21,34H,14-17,22-23H2,1-3H3;2-11,16-19,32H,12-15,20-21H2,1H3,(H,33,34);2-11,16-18,31H,12-15,19-21H2,1H3;3-9,11H,10,12H2,1-2H3;6-9,17-18,22H,2-5H2,1H3,(H,19,20);1H/b30-21-;;;;;.

What are the key properties of 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride?

1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride has a molecular weight of 2305.99 g/mol, XLogP of 23.86, 31 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetyl-3-methyl-6-phenylmethoxyindol-5-yl)-2-bromoethanone;benzyl 4-[(Z)-1-(dimethylamino)-3-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;benzyl 4-[2-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-2-oxoethyl]piperazine-1-carboxylate;benzyl 4-[5-(3-methyl-6-phenylmethoxy-1H-indol-5-yl)-1H-pyrazol-4-yl]piperazine-1-carboxylate;3-methyl-5-(4-piperazin-1-yl-1H-pyrazol-5-yl)-1H-indol-6-ol;hydrochloride is sourced from PubChem (CID 158588294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).