1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one

C35H39N3O5S — CID 140701301

About 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one

1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 140701301) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one
• PubChem CID: 140701301
• Molecular Formula: C35H39N3O5S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.26
• IUPAC Name: 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one
• SMILES: Cc1ccccc1C(=O)N1CCc2cc(-c3nc(CC(=O)Cc4ccc(OCCOCCOCCN)cc4)sc3C)ccc21
• InChI: InChI=1S/C35H39N3O5S/c1-24-5-3-4-6-31(24)35(40)38-15-13-27-22-28(9-12-32(27)38)34-25(2)44-33(37-34)23-29(39)21-26-7-10-30(11-8-26)43-20-19-42-18-17-41-16-14-36/h3-12,22H,13-21,23,36H2,1-2H3
• InChIKey: KTTVGSKRRJBUDX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 103.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

The IUPAC name of 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one (CID 140701301) is 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one.

What is the SMILES notation for 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

The canonical SMILES for 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one is Cc1ccccc1C(=O)N1CCc2cc(-c3nc(CC(=O)Cc4ccc(OCCOCCOCCN)cc4)sc3C)ccc21.

What is the InChIKey of 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

The InChIKey is KTTVGSKRRJBUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-24-5-3-4-6-31(24)35(40)38-15-13-27-22-28(9-12-32(27)38)34-25(2)44-33(37-34)23-29(39)21-26-7-10-30(11-8-26)43-20-19-42-18-17-41-16-14-36/h3-12,22H,13-21,23,36H2,1-2H3.

What are the key properties of 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 613.78 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 140701301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).