N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide

C₄₅H₅₁N₅O₈ — CID 154934226

About N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide

N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide (PubChem CID 154934226) has the molecular formula C₄₅H₅₁N₅O₈ and a molecular weight of 789.93 g/mol. Its IUPAC name is N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide
• PubChem CID: 154934226
• Molecular Formula: C₄₅H₅₁N₅O₈
• Molecular Weight: 789.93 g/mol
• Exact Mass: 789.37
• IUPAC Name: N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide
• SMILES: COc1cc(C)c(/N=C/[C@@H]2Cc3ccccc3N2C=O)cc1OCCCCCOc1cc(N(CC2Cc3ccccc3N2C)C(=O)CCC(N)=O)c(C=O)cc1OC
• InChI: InChI=1S/C45H51N5O8/c1-30-20-40(55-3)42(24-36(30)47-26-34-21-32-13-7-9-15-38(32)50(34)29-52)57-18-10-5-11-19-58-43-25-39(33(28-51)23-41(43)56-4)49(45(54)17-16-44(46)53)27-35-22-31-12-6-8-14-37(31)48(35)2/h6-9,12-15,20,23-26,28-29,34-35H,5,10-11,16-19,21-22,27H2,1-4H3,(H2,46,53)/b47-26+/t34-,35?/m0/s1
• InChIKey: VCVURGQJBHPGLE-SHQXULFKSA-N
• XLogP: 6.40
• TPSA: 153.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.93
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide?

The IUPAC name of N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide (CID 154934226) is N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide.

What is the SMILES notation for N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide?

The canonical SMILES for N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide is COc1cc(C)c(/N=C/[C@@H]2Cc3ccccc3N2C=O)cc1OCCCCCOc1cc(N(CC2Cc3ccccc3N2C)C(=O)CCC(N)=O)c(C=O)cc1OC.

What is the InChIKey of N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide?

The InChIKey is VCVURGQJBHPGLE-SHQXULFKSA-N. The full InChI is InChI=1S/C45H51N5O8/c1-30-20-40(55-3)42(24-36(30)47-26-34-21-32-13-7-9-15-38(32)50(34)29-52)57-18-10-5-11-19-58-43-25-39(33(28-51)23-41(43)56-4)49(45(54)17-16-44(46)53)27-35-22-31-12-6-8-14-37(31)48(35)2/h6-9,12-15,20,23-26,28-29,34-35H,5,10-11,16-19,21-22,27H2,1-4H3,(H2,46,53)/b47-26+/t34-,35?/m0/s1.

What are the key properties of N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide?

N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide has a molecular weight of 789.93 g/mol, XLogP of 6.40, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-formyl-5-[5-[5-[[(2S)-1-formyl-2,3-dihydroindol-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]pentoxy]-4-methoxyphenyl]-N'-[(1-methyl-2,3-dihydroindol-2-yl)methyl]butanediamide is sourced from PubChem (CID 154934226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154934226 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.