methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate

C49H50N4O9 — CID 154934330

About methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate

methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate (PubChem CID 154934330) has the molecular formula C49H50N4O9 and a molecular weight of 838.96 g/mol. Its IUPAC name is methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate
• PubChem CID: 154934330
• Molecular Formula: C49H50N4O9
• Molecular Weight: 838.96 g/mol
• Exact Mass: 838.36
• IUPAC Name: methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate
• SMILES: CCNc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC(=O)OC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C49H50N4O9/c1-5-50-39-26-45(43(57-2)24-37(39)48(55)52-18-17-33-12-6-8-14-41(33)52)61-29-31-20-32(22-36(21-31)60-19-11-10-16-47(54)59-4)30-62-46-27-40-38(25-44(46)58-3)49(56)53-35(28-51-40)23-34-13-7-9-15-42(34)53/h6-9,12-15,20-22,24-28,35,50H,5,10-11,16-19,23,29-30H2,1-4H3/t35-/m0/s1
• InChIKey: XMNCWXFREIIWFW-DHUJRADRSA-N
• XLogP: 8.51
• TPSA: 137.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.96
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate?

The IUPAC name of methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate (CID 154934330) is methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate.

What is the SMILES notation for methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate?

The canonical SMILES for methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate is CCNc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC(=O)OC)c2)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate?

The InChIKey is XMNCWXFREIIWFW-DHUJRADRSA-N. The full InChI is InChI=1S/C49H50N4O9/c1-5-50-39-26-45(43(57-2)24-37(39)48(55)52-18-17-33-12-6-8-14-41(33)52)61-29-31-20-32(22-36(21-31)60-19-11-10-16-47(54)59-4)30-62-46-27-40-38(25-44(46)58-3)49(56)53-35(28-51-40)23-34-13-7-9-15-42(34)53/h6-9,12-15,20-22,24-28,35,50H,5,10-11,16-19,23,29-30H2,1-4H3/t35-/m0/s1.

What are the key properties of methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate?

methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate has a molecular weight of 838.96 g/mol, XLogP of 8.51, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(ethylamino)-2-methoxyphenoxy]methyl]phenoxy]pentanoate is sourced from PubChem (CID 154934330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).