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

C24H25FN2O3 — CID 53248845

IUPAC2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESC[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c1-15(16-7-9-17(25)10-8-16)24(30)26(2)18-11-12-22-20(13-23(28)29)19-5-3-4-6-21(19)27(22)14-18/h3-10,15,18H,11-14H2,1-2H3,(H,28,29)/t15-,18-/m1/s1
InChIKeyOJEQIOOQKHUSKG-CRAIPNDOSA-N
MW408.47 g/mol
LogP3.98
Rot. Bonds5

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

2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 53248845) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID53248845
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESC[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c1-15(16-7-9-17(25)10-8-16)24(30)26(2)18-11-12-22-20(13-23(28)29)19-5-3-4-6-21(19)27(22)14-18/h3-10,15,18H,11-14H2,1-2H3,(H,28,29)/t15-,18-/m1/s1
InChIKeyOJEQIOOQKHUSKG-CRAIPNDOSA-N
XLogP3.98
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.98
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-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 53248845) is 2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1.
What is the InChIKey of 2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is OJEQIOOQKHUSKG-CRAIPNDOSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-15(16-7-9-17(25)10-8-16)24(30)26(2)18-11-12-22-20(13-23(28)29)19-5-3-4-6-21(19)27(22)14-18/h3-10,15,18H,11-14H2,1-2H3,(H,28,29)/t15-,18-/m1/s1.
What are the key properties of 2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 408.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[[(2R)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 53248845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).