1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

C34H38Cl3FN4O2 — CID 58967657

About 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58967657) has the molecular formula C34H38Cl3FN4O2 and a molecular weight of 660.06 g/mol. Its IUPAC name is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
• PubChem CID: 58967657
• Molecular Formula: C34H38Cl3FN4O2
• Molecular Weight: 660.06 g/mol
• Exact Mass: 658.20
• IUPAC Name: 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
• SMILES: CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c12
• InChI: InChI=1S/C34H38Cl3FN4O2/c1-23(2)44-32-10-3-7-25-26(34(43)39-20-24-11-12-29(36)30(37)19-24)22-42(33(25)32)16-6-14-40-13-5-15-41(18-17-40)21-27-28(35)8-4-9-31(27)38/h3-4,7-12,19,22-23H,5-6,13-18,20-21H2,1-2H3,(H,39,43)
• InChIKey: NPTZICYXGRCUHQ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.06
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?

The IUPAC name of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58967657) is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.

What is the SMILES notation for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?

The canonical SMILES for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c12.

What is the InChIKey of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?

The InChIKey is NPTZICYXGRCUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl3FN4O2/c1-23(2)44-32-10-3-7-25-26(34(43)39-20-24-11-12-29(36)30(37)19-24)22-42(33(25)32)16-6-14-40-13-5-15-41(18-17-40)21-27-28(35)8-4-9-31(27)38/h3-4,7-12,19,22-23H,5-6,13-18,20-21H2,1-2H3,(H,39,43).

What are the key properties of 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?

1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 660.06 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58967657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).