2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C29H24F2N4O2 — CID 46892896

IUPAC2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3ccccc13)CC(n1nncc1C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C29H24F2N4O2/c30-20-9-5-18(6-10-20)29(19-7-11-21(31)12-8-19)27-16-32-33-35(27)22-13-14-26-24(15-28(36)37)23-3-1-2-4-25(23)34(26)17-22/h1-12,16,22,29H,13-15,17H2,(H,36,37)
InChIKeyXMQGBOWQHWIRFB-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.51
Rot. Bonds6

About 2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 46892896) has the molecular formula C29H24F2N4O2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID46892896
Molecular FormulaC29H24F2N4O2
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESO=C(O)Cc1c2n(c3ccccc13)CC(n1nncc1C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C29H24F2N4O2/c30-20-9-5-18(6-10-20)29(19-7-11-21(31)12-8-19)27-16-32-33-35(27)22-13-14-26-24(15-28(36)37)23-3-1-2-4-25(23)34(26)17-22/h1-12,16,22,29H,13-15,17H2,(H,36,37)
InChIKeyXMQGBOWQHWIRFB-UHFFFAOYSA-N
XLogP5.51
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.51
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-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 46892896) is 2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is O=C(O)Cc1c2n(c3ccccc13)CC(n1nncc1C(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is XMQGBOWQHWIRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O2/c30-20-9-5-18(6-10-20)29(19-7-11-21(31)12-8-19)27-16-32-33-35(27)22-13-14-26-24(15-28(36)37)23-3-1-2-4-25(23)34(26)17-22/h1-12,16,22,29H,13-15,17H2,(H,36,37).
What are the key properties of 2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 498.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[bis(4-fluorophenyl)methyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 46892896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).