N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone

C33H45N3O5S2 — CID 145236872

About N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone

N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone (PubChem CID 145236872) has the molecular formula C33H45N3O5S2 and a molecular weight of 627.87 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone.

Molecular Properties

• Compound Name: N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone
• PubChem CID: 145236872
• Molecular Formula: C33H45N3O5S2
• Molecular Weight: 627.87 g/mol
• Exact Mass: 627.28
• IUPAC Name: N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone
• SMILES: CNc1ccc(OC)cc1C(=O)N1CCC2=C1C=CCC2.COCc1cc(CO)cc(NC(=O)CCC(C)(C)SSC)c1
• InChI: InChI=1S/C17H20N2O2.C16H25NO3S2/c1-18-15-8-7-13(21-2)11-14(15)17(20)19-10-9-12-5-3-4-6-16(12)19;1-16(2,22-21-4)6-5-15(19)17-14-8-12(10-18)7-13(9-14)11-20-3/h4,6-8,11,18H,3,5,9-10H2,1-2H3;7-9,18H,5-6,10-11H2,1-4H3,(H,17,19)
• InChIKey: FXQREJAJADKGEF-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.87
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone?

The IUPAC name of N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone (CID 145236872) is N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone.

What is the SMILES notation for N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone?

The canonical SMILES for N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone is CNc1ccc(OC)cc1C(=O)N1CCC2=C1C=CCC2.COCc1cc(CO)cc(NC(=O)CCC(C)(C)SSC)c1.

What is the InChIKey of N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone?

The InChIKey is FXQREJAJADKGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C16H25NO3S2/c1-18-15-8-7-13(21-2)11-14(15)17(20)19-10-9-12-5-3-4-6-16(12)19;1-16(2,22-21-4)6-5-15(19)17-14-8-12(10-18)7-13(9-14)11-20-3/h4,6-8,11,18H,3,5,9-10H2,1-2H3;7-9,18H,5-6,10-11H2,1-4H3,(H,17,19).

What are the key properties of N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone?

N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone has a molecular weight of 627.87 g/mol, XLogP of 7.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-4-methyl-4-(methyldisulfanyl)pentanamide;[5-methoxy-2-(methylamino)phenyl]-(2,3,4,5-tetrahydroindol-1-yl)methanone is sourced from PubChem (CID 145236872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).