8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione

C19H21ClN6O2 — CID 129249371

About 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione

8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione (PubChem CID 129249371) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione
• PubChem CID: 129249371
• Molecular Formula: C19H21ClN6O2
• Molecular Weight: 400.87 g/mol
• Exact Mass: 400.14
• IUPAC Name: 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione
• SMILES: CCn1c(=O)n(Cc2cc3c(Cl)cccc3[nH]2)c(=O)c2c1nc(C(C)N)n2C
• InChI: InChI=1S/C19H21ClN6O2/c1-4-25-17-15(24(3)16(23-17)10(2)21)18(27)26(19(25)28)9-11-8-12-13(20)6-5-7-14(12)22-11/h5-8,10,22H,4,9,21H2,1-3H3
• InChIKey: OXAPUVPZGZHASG-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 103.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.87
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione?

The IUPAC name of 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione (CID 129249371) is 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione.

What is the SMILES notation for 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione?

The canonical SMILES for 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione is CCn1c(=O)n(Cc2cc3c(Cl)cccc3[nH]2)c(=O)c2c1nc(C(C)N)n2C.

What is the InChIKey of 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione?

The InChIKey is OXAPUVPZGZHASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-4-25-17-15(24(3)16(23-17)10(2)21)18(27)26(19(25)28)9-11-8-12-13(20)6-5-7-14(12)22-11/h5-8,10,22H,4,9,21H2,1-3H3.

What are the key properties of 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione?

8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione has a molecular weight of 400.87 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-ethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 129249371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).