2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid

C20H20N2O2 — CID 25014795

IUPAC2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid
SMILESO=C(O)Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C20H20N2O2/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14/h1-7,10,21H,8-9,11-13H2,(H,23,24)
InChIKeyIAGKSXPAAZNNHV-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.35
Rot. Bonds4

About 2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid

2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid (PubChem CID 25014795) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid
PubChem CID25014795
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid
SMILESO=C(O)Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C20H20N2O2/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14/h1-7,10,21H,8-9,11-13H2,(H,23,24)
InChIKeyIAGKSXPAAZNNHV-UHFFFAOYSA-N
XLogP3.35
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid (CID 25014795) is 2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid is O=C(O)Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.
What is the InChIKey of 2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid?
The InChIKey is IAGKSXPAAZNNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14/h1-7,10,21H,8-9,11-13H2,(H,23,24).
What are the key properties of 2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid?
2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid has a molecular weight of 320.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)acetic acid is sourced from PubChem (CID 25014795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).