N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide

C40H52BrN5O8 — CID 145236829

About N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide

N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide (PubChem CID 145236829) has the molecular formula C40H52BrN5O8 and a molecular weight of 810.79 g/mol. Its IUPAC name is N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide.

Molecular Properties

• Compound Name: N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide
• PubChem CID: 145236829
• Molecular Formula: C40H52BrN5O8
• Molecular Weight: 810.79 g/mol
• Exact Mass: 809.30
• IUPAC Name: N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide
• SMILES: CCCCCC(=O)NCC=O.CNC(C)C(=O)Nc1cc(CBr)cc(COc2cc(/N=C/C3Cc4ccccc4N3C)c(C=O)cc2OC)c1.COC=O
• InChI: InChI=1S/C30H33BrN4O4.C8H15NO2.C2H4O2/c1-19(32-2)30(37)34-24-10-20(15-31)9-21(11-24)18-39-29-14-26(23(17-36)13-28(29)38-4)33-16-25-12-22-7-5-6-8-27(22)35(25)3;1-2-3-4-5-8(11)9-6-7-10;1-4-2-3/h5-11,13-14,16-17,19,25,32H,12,15,18H2,1-4H3,(H,34,37);7H,2-6H2,1H3,(H,9,11);2H,1H3/b33-16+
• InChIKey: YPCGOBJXMMNAPI-FQMWEKEMSA-N
• XLogP: 5.96
• TPSA: 164.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.79
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide?

The IUPAC name of N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide (CID 145236829) is N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide.

What is the SMILES notation for N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide?

The canonical SMILES for N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide is CCCCCC(=O)NCC=O.CNC(C)C(=O)Nc1cc(CBr)cc(COc2cc(/N=C/C3Cc4ccccc4N3C)c(C=O)cc2OC)c1.COC=O.

What is the InChIKey of N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide?

The InChIKey is YPCGOBJXMMNAPI-FQMWEKEMSA-N. The full InChI is InChI=1S/C30H33BrN4O4.C8H15NO2.C2H4O2/c1-19(32-2)30(37)34-24-10-20(15-31)9-21(11-24)18-39-29-14-26(23(17-36)13-28(29)38-4)33-16-25-12-22-7-5-6-8-27(22)35(25)3;1-2-3-4-5-8(11)9-6-7-10;1-4-2-3/h5-11,13-14,16-17,19,25,32H,12,15,18H2,1-4H3,(H,34,37);7H,2-6H2,1H3,(H,9,11);2H,1H3/b33-16+;;.

What are the key properties of N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide?

N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide has a molecular weight of 810.79 g/mol, XLogP of 5.96, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(bromomethyl)-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-2-(methylamino)propanamide;methyl formate;N-(2-oxoethyl)hexanamide is sourced from PubChem (CID 145236829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).