2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone

C49H55N5O6S2 — CID 154934223

About 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone

2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone (PubChem CID 154934223) has the molecular formula C49H55N5O6S2 and a molecular weight of 874.14 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone
• PubChem CID: 154934223
• Molecular Formula: C49H55N5O6S2
• Molecular Weight: 874.14 g/mol
• Exact Mass: 873.36
• IUPAC Name: 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone
• SMILES: C=Nc1cc(OCc2cc(OCCCC(C)(C)SSC)cc(COc3cc(/N=C/[C@@H]4Cc5ccccc5N4C)c(C)cc3OC)n2)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C49H55N5O6S2/c1-32-22-44(56-6)46(27-40(32)51-29-37-23-34-15-10-11-16-42(34)53(37)5)59-30-35-24-38(58-21-13-19-49(2,3)62-61-8)25-36(52-35)31-60-47-28-41(50-4)39(26-45(47)57-7)48(55)54-20-18-33-14-9-12-17-43(33)54/h9-12,14-17,22,24-29,37H,4,13,18-21,23,30-31H2,1-3,5-8H3/b51-29+/t37-/m0/s1
• InChIKey: OKNYVRXQOZPCPL-UMOXAJIESA-N
• XLogP: 10.81
• TPSA: 107.31 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.14
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone?

The IUPAC name of 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone (CID 154934223) is 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone.

What is the SMILES notation for 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone?

The canonical SMILES for 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone is C=Nc1cc(OCc2cc(OCCCC(C)(C)SSC)cc(COc3cc(/N=C/[C@@H]4Cc5ccccc5N4C)c(C)cc3OC)n2)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone?

The InChIKey is OKNYVRXQOZPCPL-UMOXAJIESA-N. The full InChI is InChI=1S/C49H55N5O6S2/c1-32-22-44(56-6)46(27-40(32)51-29-37-23-34-15-10-11-16-42(34)53(37)5)59-30-35-24-38(58-21-13-19-49(2,3)62-61-8)25-36(52-35)31-60-47-28-41(50-4)39(26-45(47)57-7)48(55)54-20-18-33-14-9-12-17-43(33)54/h9-12,14-17,22,24-29,37H,4,13,18-21,23,30-31H2,1-3,5-8H3/b51-29+/t37-/m0/s1.

What are the key properties of 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone?

2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone has a molecular weight of 874.14 g/mol, XLogP of 10.81, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroindol-1-yl-[5-methoxy-4-[[6-[[2-methoxy-4-methyl-5-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methylideneamino]phenoxy]methyl]-4-[4-methyl-4-(methyldisulfanyl)pentoxy]-2-pyridinyl]methoxy]-2-(methylideneamino)phenyl]methanone is sourced from PubChem (CID 154934223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).