ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate

C17H21NO2 — CID 84612098

IUPACethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
SMILESCCOC(=O)C1CCc2c(c3cc(C)ccc3n2C)C1
InChIInChI=1S/C17H21NO2/c1-4-20-17(19)12-6-8-16-14(10-12)13-9-11(2)5-7-15(13)18(16)3/h5,7,9,12H,4,6,8,10H2,1-3H3
InChIKeyUIARZNNLCJWPEN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.15
Rot. Bonds2

About ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate

ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate (PubChem CID 84612098) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
PubChem CID84612098
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nameethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
SMILESCCOC(=O)C1CCc2c(c3cc(C)ccc3n2C)C1
InChIInChI=1S/C17H21NO2/c1-4-20-17(19)12-6-8-16-14(10-12)13-9-11(2)5-7-15(13)18(16)3/h5,7,9,12H,4,6,8,10H2,1-3H3
InChIKeyUIARZNNLCJWPEN-UHFFFAOYSA-N
XLogP3.15
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate (CID 84612098) is ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate is CCOC(=O)C1CCc2c(c3cc(C)ccc3n2C)C1.
What is the InChIKey of ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate?
The InChIKey is UIARZNNLCJWPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-20-17(19)12-6-8-16-14(10-12)13-9-11(2)5-7-15(13)18(16)3/h5,7,9,12H,4,6,8,10H2,1-3H3.
What are the key properties of ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate?
ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 84612098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).