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

C35H42ClFN4O2 — CID 58967904

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

1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58967904) has the molecular formula C35H42ClFN4O2 and a molecular weight of 605.20 g/mol. Its IUPAC name is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-methylphenyl)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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
• PubChem CID: 58967904
• Molecular Formula: C35H42ClFN4O2
• Molecular Weight: 605.20 g/mol
• Exact Mass: 604.30
• IUPAC Name: 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
• SMILES: Cc1cccc(CNC(=O)c2cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c3c(OC(C)C)cccc23)c1
• InChI: InChI=1S/C35H42ClFN4O2/c1-25(2)43-33-14-5-11-28-29(35(42)38-22-27-10-4-9-26(3)21-27)24-41(34(28)33)18-8-16-39-15-7-17-40(20-19-39)23-30-31(36)12-6-13-32(30)37/h4-6,9-14,21,24-25H,7-8,15-20,22-23H2,1-3H3,(H,38,42)
• InChIKey: RBQGPTQAYUNLCS-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.20
LogP ≤ 5	7.06
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-methylphenyl)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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58967904) is 1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCN3CCCN(Cc4c(F)cccc4Cl)CC3)c3c(OC(C)C)cccc23)c1.

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

The InChIKey is RBQGPTQAYUNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClFN4O2/c1-25(2)43-33-14-5-11-28-29(35(42)38-22-27-10-4-9-26(3)21-27)24-41(34(28)33)18-8-16-39-15-7-17-40(20-19-39)23-30-31(36)12-6-13-32(30)37/h4-6,9-14,21,24-25H,7-8,15-20,22-23H2,1-3H3,(H,38,42).

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

1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 605.20 g/mol, XLogP of 7.06, 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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58967904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).