N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine

C27H33ClN4 — CID 141311528

About N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine

N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine (PubChem CID 141311528) has the molecular formula C27H33ClN4 and a molecular weight of 449.04 g/mol. Its IUPAC name is N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine.

Molecular Properties

• Compound Name: N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine
• PubChem CID: 141311528
• Molecular Formula: C27H33ClN4
• Molecular Weight: 449.04 g/mol
• Exact Mass: 448.24
• IUPAC Name: N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine
• SMILES: CCN(CC)CCCCNCc1nccc2c3ccccc3n(Cc3ccc(Cl)cc3)c12
• InChI: InChI=1S/C27H33ClN4/c1-3-31(4-2)18-8-7-16-29-19-25-27-24(15-17-30-25)23-9-5-6-10-26(23)32(27)20-21-11-13-22(28)14-12-21/h5-6,9-15,17,29H,3-4,7-8,16,18-20H2,1-2H3
• InChIKey: FOSYXJSTJLNABM-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.04
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine?

The IUPAC name of N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine (CID 141311528) is N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine.

What is the SMILES notation for N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine?

The canonical SMILES for N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine is CCN(CC)CCCCNCc1nccc2c3ccccc3n(Cc3ccc(Cl)cc3)c12.

What is the InChIKey of N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine?

The InChIKey is FOSYXJSTJLNABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4/c1-3-31(4-2)18-8-7-16-29-19-25-27-24(15-17-30-25)23-9-5-6-10-26(23)32(27)20-21-11-13-22(28)14-12-21/h5-6,9-15,17,29H,3-4,7-8,16,18-20H2,1-2H3.

What are the key properties of N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine?

N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine has a molecular weight of 449.04 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine is sourced from PubChem (CID 141311528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).