methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate

C35H35N5O5 — CID 45028743

About methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate

methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate (PubChem CID 45028743) has the molecular formula C35H35N5O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate
• PubChem CID: 45028743
• Molecular Formula: C35H35N5O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.26
• IUPAC Name: methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(-c3cc4ccccc4n3C)n(CCCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)c2c1
• InChI: InChI=1S/C35H35N5O5/c1-38-28-11-5-4-9-22(28)17-30(38)33-37-26-13-12-23(35(42)44-3)18-29(26)40(33)14-6-7-16-45-32-20-27-25(19-31(32)43-2)34(41)39-15-8-10-24(39)21-36-27/h4-5,9,11-13,17-21,24H,6-8,10,14-16H2,1-3H3/t24-/m0/s1
• InChIKey: ZUCUXVICLPAASK-DEOSSOPVSA-N
• XLogP: 6.17
• TPSA: 100.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate (CID 45028743) is methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3cc4ccccc4n3C)n(CCCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)c2c1.

What is the InChIKey of methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate?

The InChIKey is ZUCUXVICLPAASK-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H35N5O5/c1-38-28-11-5-4-9-22(28)17-30(38)33-37-26-13-12-23(35(42)44-3)18-29(26)40(33)14-6-7-16-45-32-20-27-25(19-31(32)43-2)34(41)39-15-8-10-24(39)21-36-27/h4-5,9,11-13,17-21,24H,6-8,10,14-16H2,1-3H3/t24-/m0/s1.

What are the key properties of methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate?

methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate has a molecular weight of 605.70 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]-2-(1-methylindol-2-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 45028743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).