2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

C15H16N2O3 — CID 11521904

IUPAC2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C15H16N2O3/c1-10(18)16-7-6-14-12(8-16)11-4-2-3-5-13(11)17(14)9-15(19)20/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyYUHNDOWVUGYFBI-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.63
Rot. Bonds2

About 2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11521904) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11521904
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C15H16N2O3/c1-10(18)16-7-6-14-12(8-16)11-4-2-3-5-13(11)17(14)9-15(19)20/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyYUHNDOWVUGYFBI-UHFFFAOYSA-N
XLogP1.63
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11521904) is 2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is CC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is YUHNDOWVUGYFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10(18)16-7-6-14-12(8-16)11-4-2-3-5-13(11)17(14)9-15(19)20/h2-5H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 272.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11521904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).