methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate

C56H67N5O11 — CID 154934320

About methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate

methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate (PubChem CID 154934320) has the molecular formula C56H67N5O11 and a molecular weight of 986.18 g/mol. Its IUPAC name is methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
• PubChem CID: 154934320
• Molecular Formula: C56H67N5O11
• Molecular Weight: 986.18 g/mol
• Exact Mass: 985.48
• IUPAC Name: methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
• SMILES: COCCOCCOCCN(CCCC(=O)OC)c1cc(COc2cc(N(C)C)c(C(=O)N3CCc4ccccc43)cc2OC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1
• InChI: InChI=1S/C56H67N5O11/c1-57(2)48-33-52(50(66-5)31-44(48)55(63)60-20-18-40-13-8-10-15-46(40)60)71-36-38-27-39(29-42(28-38)59(19-12-17-54(62)68-7)21-22-69-25-26-70-24-23-65-4)37-72-53-34-49-45(32-51(53)67-6)56(64)61-43(35-58(49)3)30-41-14-9-11-16-47(41)61/h8-11,13-16,27-29,31-34,43H,12,17-26,30,35-37H2,1-7H3/t43-/m0/s1
• InChIKey: ANHIIILVQYIDGN-QLKFWGTOSA-N
• XLogP: 7.59
• TPSA: 141.25 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.18
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

The IUPAC name of methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate (CID 154934320) is methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate.

What is the SMILES notation for methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

The canonical SMILES for methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate is COCCOCCOCCN(CCCC(=O)OC)c1cc(COc2cc(N(C)C)c(C(=O)N3CCc4ccccc43)cc2OC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1.

What is the InChIKey of methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

The InChIKey is ANHIIILVQYIDGN-QLKFWGTOSA-N. The full InChI is InChI=1S/C56H67N5O11/c1-57(2)48-33-52(50(66-5)31-44(48)55(63)60-20-18-40-13-8-10-15-46(40)60)71-36-38-27-39(29-42(28-38)59(19-12-17-54(62)68-7)21-22-69-25-26-70-24-23-65-4)37-72-53-34-49-45(32-51(53)67-6)56(64)61-43(35-58(49)3)30-41-14-9-11-16-47(41)61/h8-11,13-16,27-29,31-34,43H,12,17-26,30,35-37H2,1-7H3/t43-/m0/s1.

What are the key properties of methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate has a molecular weight of 986.18 g/mol, XLogP of 7.59, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(dimethylamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate is sourced from PubChem (CID 154934320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).