(E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one

C35H37Cl3FN3O2 — CID 71175647

About (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one

(E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one (PubChem CID 71175647) has the molecular formula C35H37Cl3FN3O2 and a molecular weight of 657.06 g/mol. Its IUPAC name is (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one
• PubChem CID: 71175647
• Molecular Formula: C35H37Cl3FN3O2
• Molecular Weight: 657.06 g/mol
• Exact Mass: 655.19
• IUPAC Name: (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one
• SMILES: COc1cccc2c(C(=O)C/C=C/Cc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c12
• InChI: InChI=1S/C35H37Cl3FN3O2/c1-44-34-13-4-9-26-27(33(43)12-3-2-8-25-14-15-30(37)31(38)22-25)24-42(35(26)34)19-7-17-40-16-6-18-41(21-20-40)23-28-29(36)10-5-11-32(28)39/h2-5,9-11,13-15,22,24H,6-8,12,16-21,23H2,1H3/b3-2+
• InChIKey: OPYYSOPDUFQFCB-NSCUHMNNSA-N
• XLogP: 8.72
• TPSA: 37.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.06
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one?

The IUPAC name of (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one (CID 71175647) is (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one.

What is the SMILES notation for (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one?

The canonical SMILES for (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one is COc1cccc2c(C(=O)C/C=C/Cc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c12.

What is the InChIKey of (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one?

The InChIKey is OPYYSOPDUFQFCB-NSCUHMNNSA-N. The full InChI is InChI=1S/C35H37Cl3FN3O2/c1-44-34-13-4-9-26-27(33(43)12-3-2-8-25-14-15-30(37)31(38)22-25)24-42(35(26)34)19-7-17-40-16-6-18-41(21-20-40)23-28-29(36)10-5-11-32(28)39/h2-5,9-11,13-15,22,24H,6-8,12,16-21,23H2,1H3/b3-2+.

What are the key properties of (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one?

(E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one has a molecular weight of 657.06 g/mol, XLogP of 8.72, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-5-(3,4-dichlorophenyl)pent-3-en-1-one is sourced from PubChem (CID 71175647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).