2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

C19H21N5O3S — CID 6404228

About 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 6404228) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
• PubChem CID: 6404228
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
• SMILES: C[C@H]1CCCN(C(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)C1
• InChI: InChI=1S/C19H21N5O3S/c1-12-5-4-8-23(9-12)15(25)11-28-19-20-18-17(21-22-19)13-6-2-3-7-14(13)24(18)10-16(26)27/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,26,27)/t12-/m0/s1
• InChIKey: ZLEKIKQILSXOPY-LBPRGKRZSA-N
• XLogP: 2.41
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?

The IUPAC name of 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 6404228) is 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

What is the SMILES notation for 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?

The canonical SMILES for 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is C[C@H]1CCCN(C(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)C1.

What is the InChIKey of 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?

The InChIKey is ZLEKIKQILSXOPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-5-4-8-23(9-12)15(25)11-28-19-20-18-17(21-22-19)13-6-2-3-7-14(13)24(18)10-16(26)27/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,26,27)/t12-/m0/s1.

What are the key properties of 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?

2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 399.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 6404228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).