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

C35H41Cl2FN4O3 — CID 58967729

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

N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58967729) has the molecular formula C35H41Cl2FN4O3 and a molecular weight of 655.64 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
• PubChem CID: 58967729
• Molecular Formula: C35H41Cl2FN4O3
• Molecular Weight: 655.64 g/mol
• Exact Mass: 654.25
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
• SMILES: CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(CCOc4ccc(F)cc4)CC3)c12
• InChI: InChI=1S/C35H41Cl2FN4O3/c1-25(2)45-33-7-3-6-29-30(35(43)39-23-26-8-13-31(36)32(37)22-26)24-42(34(29)33)17-5-16-40-14-4-15-41(19-18-40)20-21-44-28-11-9-27(38)10-12-28/h3,6-13,22,24-25H,4-5,14-21,23H2,1-2H3,(H,39,43)
• InChIKey: SFQXVVFCNKBYJQ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.64
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58967729) is N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.

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

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3CCCN(CCOc4ccc(F)cc4)CC3)c12.

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

The InChIKey is SFQXVVFCNKBYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2FN4O3/c1-25(2)45-33-7-3-6-29-30(35(43)39-23-26-8-13-31(36)32(37)22-26)24-42(34(29)33)17-5-16-40-14-4-15-41(19-18-40)20-21-44-28-11-9-27(38)10-12-28/h3,6-13,22,24-25H,4-5,14-21,23H2,1-2H3,(H,39,43).

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

N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 655.64 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58967729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).