2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine

C25H29N5O — CID 150785328

About 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine

2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine (PubChem CID 150785328) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine
• PubChem CID: 150785328
• Molecular Formula: C25H29N5O
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.24
• IUPAC Name: 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine
• SMILES: CN1CCC(OC(c2cccc(C#CCN=C(N)N)c2)c2cc3ccccc3[nH]2)CC1
• InChI: InChI=1S/C25H29N5O/c1-30-14-11-21(12-15-30)31-24(23-17-19-8-2-3-10-22(19)29-23)20-9-4-6-18(16-20)7-5-13-28-25(26)27/h2-4,6,8-10,16-17,21,24,29H,11-15H2,1H3,(H4,26,27,28)
• InChIKey: KCSORRSFNCJVAY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 92.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine?

The IUPAC name of 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine (CID 150785328) is 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine.

What is the SMILES notation for 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine?

The canonical SMILES for 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine is CN1CCC(OC(c2cccc(C#CCN=C(N)N)c2)c2cc3ccccc3[nH]2)CC1.

What is the InChIKey of 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine?

The InChIKey is KCSORRSFNCJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-30-14-11-21(12-15-30)31-24(23-17-19-8-2-3-10-22(19)29-23)20-9-4-6-18(16-20)7-5-13-28-25(26)27/h2-4,6,8-10,16-17,21,24,29H,11-15H2,1H3,(H4,26,27,28).

What are the key properties of 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine?

2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine has a molecular weight of 415.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 150785328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).