ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate

C36H34N2O5 — CID 170557344

About ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate

ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate (PubChem CID 170557344) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate
• PubChem CID: 170557344
• Molecular Formula: C36H34N2O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.25
• IUPAC Name: ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1c(Cc2ccc(OC)cc2)[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H34N2O5/c1-3-42-35(39)34(38-36(40)43-22-31-27-12-6-4-10-25(27)26-11-5-7-13-28(26)31)21-30-29-14-8-9-15-32(29)37-33(30)20-23-16-18-24(41-2)19-17-23/h4-19,31,34,37H,3,20-22H2,1-2H3,(H,38,40)/t34-/m0/s1
• InChIKey: DPDUPLMBQMRHLQ-UMSFTDKQSA-N
• XLogP: 6.78
• TPSA: 89.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate?

The IUPAC name of ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate (CID 170557344) is ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate?

The canonical SMILES for ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate is CCOC(=O)[C@H](Cc1c(Cc2ccc(OC)cc2)[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate?

The InChIKey is DPDUPLMBQMRHLQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H34N2O5/c1-3-42-35(39)34(38-36(40)43-22-31-27-12-6-4-10-25(27)26-11-5-7-13-28(26)31)21-30-29-14-8-9-15-32(29)37-33(30)20-23-16-18-24(41-2)19-17-23/h4-19,31,34,37H,3,20-22H2,1-2H3,(H,38,40)/t34-/m0/s1.

What are the key properties of ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate?

ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate has a molecular weight of 574.68 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 170557344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).