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

C22H21FN2O3 — CID 54582719

IUPAC2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C22H21FN2O3/c1-24(22(28)14-6-8-15(23)9-7-14)16-10-11-20-18(12-21(26)27)17-4-2-3-5-19(17)25(20)13-16/h2-9,16H,10-13H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyYQQWBAZTWWZARI-MRXNPFEDSA-N
MW380.42 g/mol
LogP3.49
Rot. Bonds4

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

2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54582719) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54582719
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(C(=O)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C22H21FN2O3/c1-24(22(28)14-6-8-15(23)9-7-14)16-10-11-20-18(12-21(26)27)17-4-2-3-5-19(17)25(20)13-16/h2-9,16H,10-13H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyYQQWBAZTWWZARI-MRXNPFEDSA-N
XLogP3.49
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.49
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-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54582719) is 2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is YQQWBAZTWWZARI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-24(22(28)14-6-8-15(23)9-7-14)16-10-11-20-18(12-21(26)27)17-4-2-3-5-19(17)25(20)13-16/h2-9,16H,10-13H2,1H3,(H,26,27)/t16-/m1/s1.
What are the key properties of 2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 380.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[(4-fluorobenzoyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54582719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).