4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid

C13H15NO2 — CID 174907207

IUPAC4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid
SMILESO=C(O)C1=C2N=C3CCCCC3C2CC=C1
InChIInChI=1S/C13H15NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3,6,8-9H,1-2,4-5,7H2,(H,15,16)
InChIKeyVCEJVZSWSDLSNK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.55
Rot. Bonds1

About 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid

4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid (PubChem CID 174907207) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid.

Molecular Properties

Compound Name4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid
PubChem CID174907207
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid
SMILESO=C(O)C1=C2N=C3CCCCC3C2CC=C1
InChIInChI=1S/C13H15NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3,6,8-9H,1-2,4-5,7H2,(H,15,16)
InChIKeyVCEJVZSWSDLSNK-UHFFFAOYSA-N
XLogP2.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid?
The IUPAC name of 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid (CID 174907207) is 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid.
What is the SMILES notation for 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid?
The canonical SMILES for 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid is O=C(O)C1=C2N=C3CCCCC3C2CC=C1.
What is the InChIKey of 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid?
The InChIKey is VCEJVZSWSDLSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3,6,8-9H,1-2,4-5,7H2,(H,15,16).
What are the key properties of 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid?
4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,4b,5,6,7,8-hexahydro-4H-carbazole-1-carboxylic acid is sourced from PubChem (CID 174907207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).