2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C14H14N2O3 — CID 3153600

IUPAC2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-8(17)16-7-12-10(6-13(16)14(18)19)9-4-2-3-5-11(9)15-12/h2-5,13,15H,6-7H2,1H3,(H,18,19)
InChIKeyRSOYXYPGWILLRY-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.53
Rot. Bonds1

About 2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 3153600) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID3153600
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O
InChIInChI=1S/C14H14N2O3/c1-8(17)16-7-12-10(6-13(16)14(18)19)9-4-2-3-5-11(9)15-12/h2-5,13,15H,6-7H2,1H3,(H,18,19)
InChIKeyRSOYXYPGWILLRY-UHFFFAOYSA-N
XLogP1.53
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.53
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-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 3153600) is 2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O.
What is the InChIKey of 2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is RSOYXYPGWILLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8(17)16-7-12-10(6-13(16)14(18)19)9-4-2-3-5-11(9)15-12/h2-5,13,15H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 3153600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).