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

C23H22ClFN2O3 — CID 54581747

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

2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54581747) has the molecular formula C23H22ClFN2O3 and a molecular weight of 428.89 g/mol. Its IUPAC name is 2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
• PubChem CID: 54581747
• Molecular Formula: C23H22ClFN2O3
• Molecular Weight: 428.89 g/mol
• Exact Mass: 428.13
• IUPAC Name: 2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
• SMILES: CN(C(=O)Cc1ccc(F)cc1Cl)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
• InChI: InChI=1S/C23H22ClFN2O3/c1-26(22(28)10-14-6-7-15(25)11-19(14)24)16-8-9-21-18(12-23(29)30)17-4-2-3-5-20(17)27(21)13-16/h2-7,11,16H,8-10,12-13H2,1H3,(H,29,30)/t16-/m1/s1
• InChIKey: JBMADIMRIMXVLO-MRXNPFEDSA-N
• XLogP: 4.08
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.89
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The IUPAC name of 2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54581747) is 2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)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-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The canonical SMILES for 2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(C(=O)Cc1ccc(F)cc1Cl)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1.

What is the InChIKey of 2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The InChIKey is JBMADIMRIMXVLO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22ClFN2O3/c1-26(22(28)10-14-6-7-15(25)11-19(14)24)16-8-9-21-18(12-23(29)30)17-4-2-3-5-20(17)27(21)13-16/h2-7,11,16H,8-10,12-13H2,1H3,(H,29,30)/t16-/m1/s1.

What are the key properties of 2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

2-[(7R)-7-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 428.89 g/mol, XLogP of 4.08, 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-(2-chloro-4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54581747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).