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

C20H21FN4O2 — CID 66571546

IUPAC2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1ccc2c(c1)c(CC(=O)O)c1n2CC(N(C)c2ncc(F)cn2)CC1
InChIInChI=1S/C20H21FN4O2/c1-12-3-5-17-15(7-12)16(8-19(26)27)18-6-4-14(11-25(17)18)24(2)20-22-9-13(21)10-23-20/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3,(H,26,27)
InChIKeyBMBBREHGFLEDIE-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.96
Rot. Bonds4

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

2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 66571546) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID66571546
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1ccc2c(c1)c(CC(=O)O)c1n2CC(N(C)c2ncc(F)cn2)CC1
InChIInChI=1S/C20H21FN4O2/c1-12-3-5-17-15(7-12)16(8-19(26)27)18-6-4-14(11-25(17)18)24(2)20-22-9-13(21)10-23-20/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3,(H,26,27)
InChIKeyBMBBREHGFLEDIE-UHFFFAOYSA-N
XLogP2.96
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.96
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-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 66571546) is 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is Cc1ccc2c(c1)c(CC(=O)O)c1n2CC(N(C)c2ncc(F)cn2)CC1.
What is the InChIKey of 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is BMBBREHGFLEDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12-3-5-17-15(7-12)16(8-19(26)27)18-6-4-14(11-25(17)18)24(2)20-22-9-13(21)10-23-20/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 66571546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).