(2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C21H20N2O3 — CID 2091364

IUPAC(2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-20(22-15-6-2-1-3-7-15)13-26-21(25)14-10-11-19-17(12-14)16-8-4-5-9-18(16)23-19/h1-3,6-7,10-12,23H,4-5,8-9,13H2,(H,22,24)
InChIKeyRFQMZGJBWPWXMW-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.84
Rot. Bonds4

About (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

(2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 2091364) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID2091364
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-20(22-15-6-2-1-3-7-15)13-26-21(25)14-10-11-19-17(12-14)16-8-4-5-9-18(16)23-19/h1-3,6-7,10-12,23H,4-5,8-9,13H2,(H,22,24)
InChIKeyRFQMZGJBWPWXMW-UHFFFAOYSA-N
XLogP3.84
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 2091364) is (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is RFQMZGJBWPWXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20(22-15-6-2-1-3-7-15)13-26-21(25)14-10-11-19-17(12-14)16-8-4-5-9-18(16)23-19/h1-3,6-7,10-12,23H,4-5,8-9,13H2,(H,22,24).
What are the key properties of (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
(2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 2091364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).