2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C21H22ClFN4O2 — CID 70873571

IUPAC2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cn3c2C1
InChIInChI=1S/C21H22ClFN4O2/c1-2-7-26(21-24-10-14(23)11-25-21)15-4-5-16-17(9-20(28)29)18-6-3-13(22)12-27(18)19(16)8-15/h3,6,10-12,15H,2,4-5,7-9H2,1H3,(H,28,29)
InChIKeyYBNCQISBTATAAZ-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.92
Rot. Bonds6

About 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 70873571) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID70873571
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cn3c2C1
InChIInChI=1S/C21H22ClFN4O2/c1-2-7-26(21-24-10-14(23)11-25-21)15-4-5-16-17(9-20(28)29)18-6-3-13(22)12-27(18)19(16)8-15/h3,6,10-12,15H,2,4-5,7-9H2,1H3,(H,28,29)
InChIKeyYBNCQISBTATAAZ-UHFFFAOYSA-N
XLogP3.92
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 70873571) is 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CCCN(c1ncc(F)cn1)C1CCc2c(CC(=O)O)c3ccc(Cl)cn3c2C1.
What is the InChIKey of 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is YBNCQISBTATAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-2-7-26(21-24-10-14(23)11-25-21)15-4-5-16-17(9-20(28)29)18-6-3-13(22)12-27(18)19(16)8-15/h3,6,10-12,15H,2,4-5,7-9H2,1H3,(H,28,29).
What are the key properties of 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 416.88 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-[(5-fluoropyrimidin-2-yl)-propylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 70873571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).