6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid

C19H19Cl2IN4O4 — CID 170427410

About 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid

6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid (PubChem CID 170427410) has the molecular formula C19H19Cl2IN4O4 and a molecular weight of 565.20 g/mol. Its IUPAC name is 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
• PubChem CID: 170427410
• Molecular Formula: C19H19Cl2IN4O4
• Molecular Weight: 565.20 g/mol
• Exact Mass: 563.98
• IUPAC Name: 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2c1c(I)c1n2CCN(C(=O)O)C1
• InChI: InChI=1S/C19H19Cl2IN4O4/c1-19(2,3)30-18(29)26(5-4-23)11-8-10(20)14(21)16-13(11)15(22)12-9-24(17(27)28)6-7-25(12)16/h8H,5-7,9H2,1-3H3,(H,27,28)
• InChIKey: AOGKLPWOVNJQFR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.20
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?

The IUPAC name of 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid (CID 170427410) is 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid.

What is the SMILES notation for 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?

The canonical SMILES for 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid is CC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2c1c(I)c1n2CCN(C(=O)O)C1.

What is the InChIKey of 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?

The InChIKey is AOGKLPWOVNJQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2IN4O4/c1-19(2,3)30-18(29)26(5-4-23)11-8-10(20)14(21)16-13(11)15(22)12-9-24(17(27)28)6-7-25(12)16/h8H,5-7,9H2,1-3H3,(H,27,28).

What are the key properties of 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?

6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid has a molecular weight of 565.20 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid is sourced from PubChem (CID 170427410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).