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

C27H29FN2O3 — CID 54580721

IUPAC2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C27H29FN2O3/c1-29(26(33)27(14-4-5-15-27)18-8-10-19(28)11-9-18)20-12-13-24-22(16-25(31)32)21-6-2-3-7-23(21)30(24)17-20/h2-3,6-11,20H,4-5,12-17H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyUPZGABGQGJFIDG-HXUWFJFHSA-N
MW448.54 g/mol
LogP4.69
Rot. Bonds5

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

2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54580721) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54580721
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C27H29FN2O3/c1-29(26(33)27(14-4-5-15-27)18-8-10-19(28)11-9-18)20-12-13-24-22(16-25(31)32)21-6-2-3-7-23(21)30(24)17-20/h2-3,6-11,20H,4-5,12-17H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyUPZGABGQGJFIDG-HXUWFJFHSA-N
XLogP4.69
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.69
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)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54580721) is 2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-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)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is UPZGABGQGJFIDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-29(26(33)27(14-4-5-15-27)18-8-10-19(28)11-9-18)20-12-13-24-22(16-25(31)32)21-6-2-3-7-23(21)30(24)17-20/h2-3,6-11,20H,4-5,12-17H2,1H3,(H,31,32)/t20-/m1/s1.
What are the key properties of 2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[1-(4-fluorophenyl)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 448.54 g/mol, XLogP of 4.69, 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)cyclopentanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54580721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).