1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

C22H31N7 — CID 111984921

About 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (PubChem CID 111984921) has the molecular formula C22H31N7 and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

Molecular Properties

• Compound Name: 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
• PubChem CID: 111984921
• Molecular Formula: C22H31N7
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.26
• IUPAC Name: 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
• SMILES: C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCc2nc(C(C)C)nn2C1
• InChI: InChI=1S/C22H31N7/c1-15(2)21-27-20-11-10-17(14-29(20)28-21)26-22(23-3)24-12-6-7-16-13-25-19-9-5-4-8-18(16)19/h4-5,8-9,13,15,17,25H,6-7,10-12,14H2,1-3H3,(H2,23,24,26)
• InChIKey: QFYADRVCWNOOIW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 82.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?

The IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (CID 111984921) is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

What is the SMILES notation for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?

The canonical SMILES for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCc2nc(C(C)C)nn2C1.

What is the InChIKey of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?

The InChIKey is QFYADRVCWNOOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7/c1-15(2)21-27-20-11-10-17(14-29(20)28-21)26-22(23-3)24-12-6-7-16-13-25-19-9-5-4-8-18(16)19/h4-5,8-9,13,15,17,25H,6-7,10-12,14H2,1-3H3,(H2,23,24,26).

What are the key properties of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine has a molecular weight of 393.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is sourced from PubChem (CID 111984921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).