2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid

C25H27N3O4 — CID 66852368

About 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid

2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid (PubChem CID 66852368) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid
• PubChem CID: 66852368
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid
• SMILES: Cc1c2n(c3ccc(OCc4ccc(OC(C)C)c(C#N)c4)cc13)CCN[C@H]2CC(=O)O
• InChI: InChI=1S/C25H27N3O4/c1-15(2)32-23-7-4-17(10-18(23)13-26)14-31-19-5-6-22-20(11-19)16(3)25-21(12-24(29)30)27-8-9-28(22)25/h4-7,10-11,15,21,27H,8-9,12,14H2,1-3H3,(H,29,30)/t21-/m0/s1
• InChIKey: NEDDZTMXFMKTOS-NRFANRHFSA-N
• XLogP: 4.31
• TPSA: 96.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid (CID 66852368) is 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid is Cc1c2n(c3ccc(OCc4ccc(OC(C)C)c(C#N)c4)cc13)CCN[C@H]2CC(=O)O.

What is the InChIKey of 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid?

The InChIKey is NEDDZTMXFMKTOS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-15(2)32-23-7-4-17(10-18(23)13-26)14-31-19-5-6-22-20(11-19)16(3)25-21(12-24(29)30)27-8-9-28(22)25/h4-7,10-11,15,21,27H,8-9,12,14H2,1-3H3,(H,29,30)/t21-/m0/s1.

What are the key properties of 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid?

2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid has a molecular weight of 433.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid is sourced from PubChem (CID 66852368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).