2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C24H26N2O4 — CID 76769571

IUPAC2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCOC(C(=O)N(C)C1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-25(24(29)23(30-2)16-8-4-3-5-9-16)17-12-13-21-19(14-22(27)28)18-10-6-7-11-20(18)26(21)15-17/h3-11,17,23H,12-15H2,1-2H3,(H,27,28)
InChIKeyDIRPNFKAFREERK-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.43
Rot. Bonds6

About 2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 76769571) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID76769571
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCOC(C(=O)N(C)C1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-25(24(29)23(30-2)16-8-4-3-5-9-16)17-12-13-21-19(14-22(27)28)18-10-6-7-11-20(18)26(21)15-17/h3-11,17,23H,12-15H2,1-2H3,(H,27,28)
InChIKeyDIRPNFKAFREERK-UHFFFAOYSA-N
XLogP3.43
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 76769571) is 2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is COC(C(=O)N(C)C1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccccc1.
What is the InChIKey of 2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is DIRPNFKAFREERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-25(24(29)23(30-2)16-8-4-3-5-9-16)17-12-13-21-19(14-22(27)28)18-10-6-7-11-20(18)26(21)15-17/h3-11,17,23H,12-15H2,1-2H3,(H,27,28).
What are the key properties of 2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 406.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 76769571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).