N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine

C28H35N5O — CID 71125850

About N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine

N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 71125850) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
• PubChem CID: 71125850
• Molecular Formula: C28H35N5O
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.28
• IUPAC Name: N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
• SMILES: CCN(CCNCc1ccccn1)Cc1ccc(CNCc2c[nH]c3ccc(OC)cc23)cc1
• InChI: InChI=1S/C28H35N5O/c1-3-33(15-14-29-20-25-6-4-5-13-31-25)21-23-9-7-22(8-10-23)17-30-18-24-19-32-28-12-11-26(34-2)16-27(24)28/h4-13,16,19,29-30,32H,3,14-15,17-18,20-21H2,1-2H3
• InChIKey: XTMROILSSOGTBS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 65.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?

The IUPAC name of N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 71125850) is N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine.

What is the SMILES notation for N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?

The canonical SMILES for N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine is CCN(CCNCc1ccccn1)Cc1ccc(CNCc2c[nH]c3ccc(OC)cc23)cc1.

What is the InChIKey of N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?

The InChIKey is XTMROILSSOGTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-3-33(15-14-29-20-25-6-4-5-13-31-25)21-23-9-7-22(8-10-23)17-30-18-24-19-32-28-12-11-26(34-2)16-27(24)28/h4-13,16,19,29-30,32H,3,14-15,17-18,20-21H2,1-2H3.

What are the key properties of N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?

N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 457.62 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 71125850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).