2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C21H22ClFN4O3 — CID 66570955

About 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66570955) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
• PubChem CID: 66570955
• Molecular Formula: C21H22ClFN4O3
• Molecular Weight: 432.88 g/mol
• Exact Mass: 432.14
• IUPAC Name: 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
• SMILES: COCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
• InChI: InChI=1S/C21H22ClFN4O3/c1-30-7-6-26(21-24-10-14(23)11-25-21)15-3-5-18-17(9-20(28)29)16-4-2-13(22)8-19(16)27(18)12-15/h2,4,8,10-11,15H,3,5-7,9,12H2,1H3,(H,28,29)
• InChIKey: LFPDMSJAJUZLPG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.88
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The IUPAC name of 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66570955) is 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

What is the SMILES notation for 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The canonical SMILES for 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is COCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1.

What is the InChIKey of 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

The InChIKey is LFPDMSJAJUZLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-30-7-6-26(21-24-10-14(23)11-25-21)15-3-5-18-17(9-20(28)29)16-4-2-13(22)8-19(16)27(18)12-15/h2,4,8,10-11,15H,3,5-7,9,12H2,1H3,(H,28,29).

What are the key properties of 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?

2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 432.88 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66570955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).