[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C25H24N2O3 — CID 9117094

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 9117094) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
• PubChem CID: 9117094
• Molecular Formula: C25H24N2O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.18
• IUPAC Name: [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
• SMILES: Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3
• InChI: InChI=1S/C25H24N2O3/c1-14-7-9-21-18(11-14)19-12-16(8-10-22(19)27-21)25(29)30-13-23(28)24-15(2)26-20-6-4-3-5-17(20)24/h3-6,8,10,12,14,26-27H,7,9,11,13H2,1-2H3/t14-/m0/s1
• InChIKey: WMQGMCKFYCFPLL-AWEZNQCLSA-N
• XLogP: 5.12
• TPSA: 74.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?

The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 9117094) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?

The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3.

What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?

The InChIKey is WMQGMCKFYCFPLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-14-7-9-21-18(11-14)19-12-16(8-10-22(19)27-21)25(29)30-13-23(28)24-15(2)26-20-6-4-3-5-17(20)24/h3-6,8,10,12,14,26-27H,7,9,11,13H2,1-2H3/t14-/m0/s1.

What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 9117094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).