1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

C14H10N2O3 — CID 5488588

IUPAC1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)c1nc(C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19)
InChIKeyRMLMLEMGHAUXDM-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.62
Rot. Bonds2

About 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 5488588) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID5488588
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)c1nc(C(=O)O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19)
InChIKeyRMLMLEMGHAUXDM-UHFFFAOYSA-N
XLogP2.62
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 5488588) is 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is CC(=O)c1nc(C(=O)O)cc2c1[nH]c1ccccc12.
What is the InChIKey of 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is RMLMLEMGHAUXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19).
What are the key properties of 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 5488588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).