9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C20H19NO2 — CID 44564613

IUPAC9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1
InChIInChI=1S/C20H19NO2/c22-20(23)15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,22,23)
InChIKeyPUFNVMXNMWPWPR-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.27
Rot. Bonds3

About 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 44564613) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID44564613
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1
InChIInChI=1S/C20H19NO2/c22-20(23)15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,22,23)
InChIKeyPUFNVMXNMWPWPR-UHFFFAOYSA-N
XLogP4.27
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
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 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 44564613) is 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is O=C(O)c1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1.
What is the InChIKey of 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is PUFNVMXNMWPWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c22-20(23)15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,22,23).
What are the key properties of 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 44564613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).