9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid

C26H22N2O4 — CID 118666916

IUPAC9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CCCC3.O=C(O)c1ccc2[nH]c3ccccc3c2c1
InChIInChI=1S/C13H13NO2.C13H9NO2/c2*15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16);1-7,14H,(H,15,16)
InChIKeyGDECQJZPNRBIDH-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.76
Rot. Bonds2

About 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid

9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid (PubChem CID 118666916) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid.

Molecular Properties

Compound Name9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
PubChem CID118666916
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CCCC3.O=C(O)c1ccc2[nH]c3ccccc3c2c1
InChIInChI=1S/C13H13NO2.C13H9NO2/c2*15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16);1-7,14H,(H,15,16)
InChIKeyGDECQJZPNRBIDH-UHFFFAOYSA-N
XLogP5.76
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.76
H-Bond Donors ≤ 54
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 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid?
The IUPAC name of 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid (CID 118666916) is 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid.
What is the SMILES notation for 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid?
The canonical SMILES for 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid is O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3.O=C(O)c1ccc2[nH]c3ccccc3c2c1.
What is the InChIKey of 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid?
The InChIKey is GDECQJZPNRBIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2.C13H9NO2/c2*15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16);1-7,14H,(H,15,16).
What are the key properties of 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid?
9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 5.76, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid is sourced from PubChem (CID 118666916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).