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

C33H27N3O6S — CID 166485197

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

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate (PubChem CID 166485197) has the molecular formula C33H27N3O6S and a molecular weight of 593.66 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate
• PubChem CID: 166485197
• Molecular Formula: C33H27N3O6S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.16
• IUPAC Name: methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H27N3O6S/c1-41-32(37)30(35-33(38)42-19-28-24-10-4-2-8-22(24)23-9-3-5-11-25(23)28)18-27-26-12-6-7-13-29(26)34-31(27)43-21-16-14-20(15-17-21)36(39)40/h2-17,28,30,34H,18-19H2,1H3,(H,35,38)/t30-/m0/s1
• InChIKey: PMOAMKSJQMIYQN-PMERELPUSA-N
• XLogP: 6.85
• TPSA: 123.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate (CID 166485197) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate is COC(=O)[C@H](Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.

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

The InChIKey is PMOAMKSJQMIYQN-PMERELPUSA-N. The full InChI is InChI=1S/C33H27N3O6S/c1-41-32(37)30(35-33(38)42-19-28-24-10-4-2-8-22(24)23-9-3-5-11-25(23)28)18-27-26-12-6-7-13-29(26)34-31(27)43-21-16-14-20(15-17-21)36(39)40/h2-17,28,30,34H,18-19H2,1H3,(H,35,38)/t30-/m0/s1.

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

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate has a molecular weight of 593.66 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoate is sourced from PubChem (CID 166485197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).