2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C23H22F2N2O3 — CID 54580743

IUPAC2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(F)c(F)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C23H22F2N2O3/c1-26(22(28)11-14-6-8-18(24)19(25)10-14)15-7-9-21-17(12-23(29)30)16-4-2-3-5-20(16)27(21)13-15/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,29,30)/t15-/m1/s1
InChIKeySMXPLGYMXYDTQB-OAHLLOKOSA-N
MW412.44 g/mol
LogP3.56
Rot. Bonds5

About 2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54580743) has the molecular formula C23H22F2N2O3 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54580743
Molecular FormulaC23H22F2N2O3
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)Cc1ccc(F)c(F)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C23H22F2N2O3/c1-26(22(28)11-14-6-8-18(24)19(25)10-14)15-7-9-21-17(12-23(29)30)16-4-2-3-5-20(16)27(21)13-15/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,29,30)/t15-/m1/s1
InChIKeySMXPLGYMXYDTQB-OAHLLOKOSA-N
XLogP3.56
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.56
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-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54580743) is 2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)Cc1ccc(F)c(F)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is SMXPLGYMXYDTQB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22F2N2O3/c1-26(22(28)11-14-6-8-18(24)19(25)10-14)15-7-9-21-17(12-23(29)30)16-4-2-3-5-20(16)27(21)13-15/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[2-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 412.44 g/mol, XLogP of 3.56, 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-(3,4-difluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54580743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).