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

C20H20ClFN4O2 — CID 66570913

IUPAC2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C20H20ClFN4O2/c1-2-25(20-23-9-13(22)10-24-20)14-4-6-17-16(8-19(27)28)15-5-3-12(21)7-18(15)26(17)11-14/h3,5,7,9-10,14H,2,4,6,8,11H2,1H3,(H,27,28)
InChIKeyHTNWJOZFEVRYKV-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.69
Rot. Bonds5

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

2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66570913) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66570913
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1
InChIInChI=1S/C20H20ClFN4O2/c1-2-25(20-23-9-13(22)10-24-20)14-4-6-17-16(8-19(27)28)15-5-3-12(21)7-18(15)26(17)11-14/h3,5,7,9-10,14H,2,4,6,8,11H2,1H3,(H,27,28)
InChIKeyHTNWJOZFEVRYKV-UHFFFAOYSA-N
XLogP3.69
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66570913) is 2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1.
What is the InChIKey of 2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is HTNWJOZFEVRYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-2-25(20-23-9-13(22)10-24-20)14-4-6-17-16(8-19(27)28)15-5-3-12(21)7-18(15)26(17)11-14/h3,5,7,9-10,14H,2,4,6,8,11H2,1H3,(H,27,28).
What are the key properties of 2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 402.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-7-[ethyl-(5-fluoropyrimidin-2-yl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66570913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).