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

C26H27FN2O3 — CID 53248760

IUPAC2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C26H27FN2O3/c1-28(25(32)26(13-4-14-26)17-7-9-18(27)10-8-17)19-11-12-23-21(15-24(30)31)20-5-2-3-6-22(20)29(23)16-19/h2-3,5-10,19H,4,11-16H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyQYRBBRRASAPCLC-LJQANCHMSA-N
MW434.51 g/mol
LogP4.30
Rot. Bonds5

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

2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 53248760) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID53248760
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C26H27FN2O3/c1-28(25(32)26(13-4-14-26)17-7-9-18(27)10-8-17)19-11-12-23-21(15-24(30)31)20-5-2-3-6-22(20)29(23)16-19/h2-3,5-10,19H,4,11-16H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyQYRBBRRASAPCLC-LJQANCHMSA-N
XLogP4.30
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 53248760) is 2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is QYRBBRRASAPCLC-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-28(25(32)26(13-4-14-26)17-7-9-18(27)10-8-17)19-11-12-23-21(15-24(30)31)20-5-2-3-6-22(20)29(23)16-19/h2-3,5-10,19H,4,11-16H2,1H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 434.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 53248760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).