N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine

C30H36ClFN4O — CID 129201465

About N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine

N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 129201465) has the molecular formula C30H36ClFN4O and a molecular weight of 523.10 g/mol. Its IUPAC name is N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 129201465
• Molecular Formula: C30H36ClFN4O
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CN(CCN(C)Cc1ccccc1Cl)Cc1ccc2c(c1)c(-c1ccc(OCF)cc1)cn2CCCN
• InChI: InChI=1S/C30H36ClFN4O/c1-34(16-17-35(2)20-25-6-3-4-7-29(25)31)19-23-8-13-30-27(18-23)28(21-36(30)15-5-14-33)24-9-11-26(12-10-24)37-22-32/h3-4,6-13,18,21H,5,14-17,19-20,22,33H2,1-2H3
• InChIKey: VHKLHSSWZVVFEE-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 46.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine (CID 129201465) is N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine is CN(CCN(C)Cc1ccccc1Cl)Cc1ccc2c(c1)c(-c1ccc(OCF)cc1)cn2CCCN.

What is the InChIKey of N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?

The InChIKey is VHKLHSSWZVVFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O/c1-34(16-17-35(2)20-25-6-3-4-7-29(25)31)19-23-8-13-30-27(18-23)28(21-36(30)15-5-14-33)24-9-11-26(12-10-24)37-22-32/h3-4,6-13,18,21H,5,14-17,19-20,22,33H2,1-2H3.

What are the key properties of N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine?

N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 523.10 g/mol, XLogP of 6.18, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-aminopropyl)-3-[4-(fluoromethoxy)phenyl]indol-5-yl]methyl]-N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 129201465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).