2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C25H27FN2O3 — CID 54583710

IUPAC2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C25H27FN2O3/c1-25(2,16-8-10-17(26)11-9-16)24(31)27(3)18-12-13-22-20(14-23(29)30)19-6-4-5-7-21(19)28(22)15-18/h4-11,18H,12-15H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyXLTZZWIVALRROO-GOSISDBHSA-N
MW422.50 g/mol
LogP4.16
Rot. Bonds5

About 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54583710) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54583710
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C25H27FN2O3/c1-25(2,16-8-10-17(26)11-9-16)24(31)27(3)18-12-13-22-20(14-23(29)30)19-6-4-5-7-21(19)28(22)15-18/h4-11,18H,12-15H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyXLTZZWIVALRROO-GOSISDBHSA-N
XLogP4.16
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

MK-7246
CID 45268455
2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
(R)-2-(7-(1-(4-fluorophenyl)-N-methylcyclobutanecarboxamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248760
Delmetacin
CID 27860
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
2-((R)-7-((R)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248845
2-[(7R)-3,4-difluoro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 53319320
(9-Methyl-9H-carbazol-2-yl)-acetic acid
CID 2295886
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yl)-butyric acid
CID 10832604
{1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-5-carbamimidoyl-1H-indol-3-yl}-acetic acid
CID 44383800
MK-7246 S enantiomer
CID 53320594
(R)-2-(7-(1-(4-fluorophenyl)-N-methylcyclopentanecarboxamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 54580721

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54583710) is 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is XLTZZWIVALRROO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-25(2,16-8-10-17(26)11-9-16)24(31)27(3)18-12-13-22-20(14-23(29)30)19-6-4-5-7-21(19)28(22)15-18/h4-11,18H,12-15H2,1-3H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 422.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54583710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).