6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C17H17ClN4S — CID 24910334

About 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24910334) has the molecular formula C17H17ClN4S and a molecular weight of 344.87 g/mol. Its IUPAC name is 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24910334
• Molecular Formula: C17H17ClN4S
• Molecular Weight: 344.87 g/mol
• Exact Mass: 344.09
• IUPAC Name: 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CSc1ncc2c(n1)CCN(Cc1c[nH]c3ccc(Cl)cc13)C2
• InChI: InChI=1S/C17H17ClN4S/c1-23-17-20-8-12-10-22(5-4-15(12)21-17)9-11-7-19-16-3-2-13(18)6-14(11)16/h2-3,6-8,19H,4-5,9-10H2,1H3
• InChIKey: MIWRJULAIIXZJE-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.87
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24910334) is 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CSc1ncc2c(n1)CCN(Cc1c[nH]c3ccc(Cl)cc13)C2.

What is the InChIKey of 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is MIWRJULAIIXZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4S/c1-23-17-20-8-12-10-22(5-4-15(12)21-17)9-11-7-19-16-3-2-13(18)6-14(11)16/h2-3,6-8,19H,4-5,9-10H2,1H3.

What are the key properties of 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 344.87 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24910334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).