2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C22H25N3O4 — CID 76769579

IUPAC2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1noc(C)c1CC(=O)N(C)C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C22H25N3O4/c1-13-17(14(2)29-23-13)10-21(26)24(3)15-8-9-20-18(11-22(27)28)16-6-4-5-7-19(16)25(20)12-15/h4-7,15H,8-12H2,1-3H3,(H,27,28)
InChIKeyFYBWDCYJSRLBND-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.89
Rot. Bonds5

About 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 76769579) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID76769579
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1noc(C)c1CC(=O)N(C)C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C22H25N3O4/c1-13-17(14(2)29-23-13)10-21(26)24(3)15-8-9-20-18(11-22(27)28)16-6-4-5-7-19(16)25(20)12-15/h4-7,15H,8-12H2,1-3H3,(H,27,28)
InChIKeyFYBWDCYJSRLBND-UHFFFAOYSA-N
XLogP2.89
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 76769579) is 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is Cc1noc(C)c1CC(=O)N(C)C1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is FYBWDCYJSRLBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13-17(14(2)29-23-13)10-21(26)24(3)15-8-9-20-18(11-22(27)28)16-6-4-5-7-19(16)25(20)12-15/h4-7,15H,8-12H2,1-3H3,(H,27,28).
What are the key properties of 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 76769579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).