[2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone

C122H105Cl4N9O12 — CID 157306668

About [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone

[2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone (PubChem CID 157306668) has the molecular formula C122H105Cl4N9O12 and a molecular weight of 2031.04 g/mol. Its IUPAC name is [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone.

Molecular Properties

• Compound Name: [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone
• PubChem CID: 157306668
• Molecular Formula: C122H105Cl4N9O12
• Molecular Weight: 2031.04 g/mol
• Exact Mass: 2027.66
• IUPAC Name: [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone
• SMILES: COc1ccc(-c2cc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)ccc3[nH]2)cc1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2c(c1)C=C(c1cccc(N)c1)C2.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2cc(-c3ccc(OCCOCCO)cc3)[nH]c2c1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2cc(-c3cccc(N)c3)[nH]c2c1
• InChI: InChI=1S/C33H31ClN2O5.C30H25ClN2O3.C30H25ClN2O2.C29H24ClN3O2/c1-20-3-2-4-26-30(38)17-29-32(31(20)26)24(18-34)19-36(29)33(39)23-6-5-22-15-27(35-28(22)16-23)21-7-9-25(10-8-21)41-14-13-40-12-11-37;1-17-4-3-5-23-27(34)14-26-29(28(17)23)21(15-31)16-33(26)30(35)19-8-11-24-20(12-19)13-25(32-24)18-6-9-22(36-2)10-7-18;1-17-4-2-7-25-27(34)14-26-29(28(17)25)23(15-31)16-33(26)30(35)20-9-8-19-10-21(12-22(19)11-20)18-5-3-6-24(32)13-18;1-16-4-2-7-22-26(34)13-25-28(27(16)22)20(14-30)15-33(25)29(35)19-9-8-18-11-23(32-24(18)12-19)17-5-3-6-21(31)10-17/h2-10,15-17,24,35,37-38H,11-14,18-19H2,1H3;3-14,21,32,34H,15-16H2,1-2H3;2-9,11-14,23,34H,10,15-16,32H2,1H3;2-13,20,32,34H,14-15,31H2,1H3/t24-;21-;23-;20-/m1111/s1
• InChIKey: BCOCSHWTKXFBBZ-RLDSZVMJSA-N
• XLogP: 26.45
• TPSA: 309.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2031.04
LogP ≤ 5	26.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone?

The IUPAC name of [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone (CID 157306668) is [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone.

What is the SMILES notation for [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone?

The canonical SMILES for [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone is COc1ccc(-c2cc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)ccc3[nH]2)cc1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2c(c1)C=C(c1cccc(N)c1)C2.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2cc(-c3ccc(OCCOCCO)cc3)[nH]c2c1.Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2cc(-c3cccc(N)c3)[nH]c2c1.

What is the InChIKey of [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone?

The InChIKey is BCOCSHWTKXFBBZ-RLDSZVMJSA-N. The full InChI is InChI=1S/C33H31ClN2O5.C30H25ClN2O3.C30H25ClN2O2.C29H24ClN3O2/c1-20-3-2-4-26-30(38)17-29-32(31(20)26)24(18-34)19-36(29)33(39)23-6-5-22-15-27(35-28(22)16-23)21-7-9-25(10-8-21)41-14-13-40-12-11-37;1-17-4-3-5-23-27(34)14-26-29(28(17)23)21(15-31)16-33(26)30(35)19-8-11-24-20(12-19)13-25(32-24)18-6-9-22(36-2)10-7-18;1-17-4-2-7-25-27(34)14-26-29(28(17)25)23(15-31)16-33(26)30(35)20-9-8-19-10-21(12-22(19)11-20)18-5-3-6-24(32)13-18;1-16-4-2-7-22-26(34)13-25-28(27(16)22)20(14-30)15-33(25)29(35)19-9-8-18-11-23(32-24(18)12-19)17-5-3-6-21(31)10-17/h2-10,15-17,24,35,37-38H,11-14,18-19H2,1H3;3-14,21,32,34H,15-16H2,1-2H3;2-9,11-14,23,34H,10,15-16,32H2,1H3;2-13,20,32,34H,14-15,31H2,1H3/t24-;21-;23-;20-/m1111/s1.

What are the key properties of [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone?

[2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone has a molecular weight of 2031.04 g/mol, XLogP of 26.45, 19 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-aminophenyl)-1H-inden-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[2-(3-aminophenyl)-1H-indol-6-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1H-indol-6-yl]methanone;[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone is sourced from PubChem (CID 157306668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).