methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate

C30H30N2O4 — CID 166499454

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate (PubChem CID 166499454) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate
• PubChem CID: 166499454
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2c(C(C)C)cccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H30N2O4/c1-18(2)20-13-8-14-21-19(16-31-28(20)21)15-27(29(33)35-3)32-30(34)36-17-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-14,16,18,26-27,31H,15,17H2,1-3H3,(H,32,34)/t27-/m0/s1
• InChIKey: RFJIUQJHGKTMMI-MHZLTWQESA-N
• XLogP: 5.91
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate (CID 166499454) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2c(C(C)C)cccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate?

The InChIKey is RFJIUQJHGKTMMI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N2O4/c1-18(2)20-13-8-14-21-19(16-31-28(20)21)15-27(29(33)35-3)32-30(34)36-17-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-14,16,18,26-27,31H,15,17H2,1-3H3,(H,32,34)/t27-/m0/s1.

What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate?

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate has a molecular weight of 482.58 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 166499454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).