N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide

C35H39Cl2FN4O2 — CID 58967741

About N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide (PubChem CID 58967741) has the molecular formula C35H39Cl2FN4O2 and a molecular weight of 637.63 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
• PubChem CID: 58967741
• Molecular Formula: C35H39Cl2FN4O2
• Molecular Weight: 637.63 g/mol
• Exact Mass: 636.24
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
• SMILES: CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C4CCC3CN(CCOc3ccc(F)cc3)C4)c12
• InChI: InChI=1S/C35H39Cl2FN4O2/c1-2-25-5-3-6-30-31(35(43)39-20-24-7-14-32(36)33(37)19-24)23-41(34(25)30)15-4-16-42-27-10-11-28(42)22-40(21-27)17-18-44-29-12-8-26(38)9-13-29/h3,5-9,12-14,19,23,27-28H,2,4,10-11,15-18,20-22H2,1H3,(H,39,43)
• InChIKey: YTZSLTWDEGUHLK-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.63
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide (CID 58967741) is N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide is CCc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C4CCC3CN(CCOc3ccc(F)cc3)C4)c12.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

The InChIKey is YTZSLTWDEGUHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2FN4O2/c1-2-25-5-3-6-30-31(35(43)39-20-24-7-14-32(36)33(37)19-24)23-41(34(25)30)15-4-16-42-27-10-11-28(42)22-40(21-27)17-18-44-29-12-8-26(38)9-13-29/h3,5-9,12-14,19,23,27-28H,2,4,10-11,15-18,20-22H2,1H3,(H,39,43).

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide has a molecular weight of 637.63 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide is sourced from PubChem (CID 58967741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).