ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C27H29NO5 — CID 41123503

About ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 41123503) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• PubChem CID: 41123503
• Molecular Formula: C27H29NO5
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.20
• IUPAC Name: ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@@H](c1ccc(OC)cc1)C2
• InChI: InChI=1S/C27H29NO5/c1-4-33-27(30)26-22(13-8-17-6-5-7-21(14-17)32-3)25-23(28-26)15-19(16-24(25)29)18-9-11-20(31-2)12-10-18/h5-7,9-12,14,19,28H,4,8,13,15-16H2,1-3H3/t19-/m0/s1
• InChIKey: XOWRRWYOAQTWME-IBGZPJMESA-N
• XLogP: 4.91
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

The IUPAC name of ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 41123503) is ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

What is the SMILES notation for ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

The canonical SMILES for ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@@H](c1ccc(OC)cc1)C2.

What is the InChIKey of ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

The InChIKey is XOWRRWYOAQTWME-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29NO5/c1-4-33-27(30)26-22(13-8-17-6-5-7-21(14-17)32-3)25-23(28-26)15-19(16-24(25)29)18-9-11-20(31-2)12-10-18/h5-7,9-12,14,19,28H,4,8,13,15-16H2,1-3H3/t19-/m0/s1.

What are the key properties of ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 41123503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).