3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid

C44H40N4O8 — CID 145028605

About 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid

3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid (PubChem CID 145028605) has the molecular formula C44H40N4O8 and a molecular weight of 752.82 g/mol. Its IUPAC name is 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid
• PubChem CID: 145028605
• Molecular Formula: C44H40N4O8
• Molecular Weight: 752.82 g/mol
• Exact Mass: 752.28
• IUPAC Name: 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc(/N=C/[C@@H]4CC5=C(C=CCC5)N4C=O)c(C)cc3OC)cc(C(=O)O)c1)N=CC1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C44H40N4O8/c1-26-12-39(53-2)41(19-35(26)45-21-32-16-29-8-4-6-10-37(29)47(32)25-49)55-23-27-13-28(15-31(14-27)44(51)52)24-56-42-20-36-34(18-40(42)54-3)43(50)48-33(22-46-36)17-30-9-5-7-11-38(30)48/h5-7,9-15,18-22,25,32-33H,4,8,16-17,23-24H2,1-3H3,(H,51,52)/b45-21+/t32-,33?/m0/s1
• InChIKey: PBVSGMDIHSUFQN-GPPYFMEASA-N
• XLogP: 7.69
• TPSA: 139.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.82
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid?

The IUPAC name of 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid (CID 145028605) is 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid.

What is the SMILES notation for 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid?

The canonical SMILES for 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid is COc1cc2c(cc1OCc1cc(COc3cc(/N=C/[C@@H]4CC5=C(C=CCC5)N4C=O)c(C)cc3OC)cc(C(=O)O)c1)N=CC1Cc3ccccc3N1C2=O.

What is the InChIKey of 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid?

The InChIKey is PBVSGMDIHSUFQN-GPPYFMEASA-N. The full InChI is InChI=1S/C44H40N4O8/c1-26-12-39(53-2)41(19-35(26)45-21-32-16-29-8-4-6-10-37(29)47(32)25-49)55-23-27-13-28(15-31(14-27)44(51)52)24-56-42-20-36-34(18-40(42)54-3)43(50)48-33(22-46-36)17-30-9-5-7-11-38(30)48/h5-7,9-15,18-22,25,32-33H,4,8,16-17,23-24H2,1-3H3,(H,51,52)/b45-21+/t32-,33?/m0/s1.

What are the key properties of 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid?

3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid has a molecular weight of 752.82 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[(2S)-1-formyl-2,3,4,5-tetrahydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 145028605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).