2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C19H19ClN4O2 — CID 66571436

IUPAC2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc(Cl)cn1)C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C19H19ClN4O2/c1-23(19-21-9-12(20)10-22-19)13-6-7-17-15(8-18(25)26)14-4-2-3-5-16(14)24(17)11-13/h2-5,9-10,13H,6-8,11H2,1H3,(H,25,26)
InChIKeyHUWKTQHBCWOBRA-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.16
Rot. Bonds4

About 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66571436) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66571436
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN(c1ncc(Cl)cn1)C1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIInChI=1S/C19H19ClN4O2/c1-23(19-21-9-12(20)10-22-19)13-6-7-17-15(8-18(25)26)14-4-2-3-5-16(14)24(17)11-13/h2-5,9-10,13H,6-8,11H2,1H3,(H,25,26)
InChIKeyHUWKTQHBCWOBRA-UHFFFAOYSA-N
XLogP3.16
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66571436) is 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN(c1ncc(Cl)cn1)C1CCc2c(CC(=O)O)c3ccccc3n2C1.
What is the InChIKey of 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is HUWKTQHBCWOBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-23(19-21-9-12(20)10-22-19)13-6-7-17-15(8-18(25)26)14-4-2-3-5-16(14)24(17)11-13/h2-5,9-10,13H,6-8,11H2,1H3,(H,25,26).
What are the key properties of 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 370.84 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(5-chloropyrimidin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66571436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).