methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate

C30H27ClFN3O5 — CID 58778662

About methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate (PubChem CID 58778662) has the molecular formula C30H27ClFN3O5 and a molecular weight of 564.01 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate
• PubChem CID: 58778662
• Molecular Formula: C30H27ClFN3O5
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.16
• IUPAC Name: methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate
• SMILES: COC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)c3c[nH]c4ccccc34)c(Cl)c2)cc1
• InChI: InChI=1S/C30H27ClFN3O5/c1-39-30(38)19-7-9-22(10-8-19)40-17-21-14-20(32)16-35(21)28(36)13-18-6-11-27(25(31)12-18)34-29(37)24-15-33-26-5-3-2-4-23(24)26/h2-12,15,20-21,33H,13-14,16-17H2,1H3,(H,34,37)/t20-,21-/m0/s1
• InChIKey: WMOGARAWICPRBE-SFTDATJTSA-N
• XLogP: 5.42
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate?

The IUPAC name of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate (CID 58778662) is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate.

What is the SMILES notation for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate?

The canonical SMILES for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)c3c[nH]c4ccccc34)c(Cl)c2)cc1.

What is the InChIKey of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate?

The InChIKey is WMOGARAWICPRBE-SFTDATJTSA-N. The full InChI is InChI=1S/C30H27ClFN3O5/c1-39-30(38)19-7-9-22(10-8-19)40-17-21-14-20(32)16-35(21)28(36)13-18-6-11-27(25(31)12-18)34-29(37)24-15-33-26-5-3-2-4-23(24)26/h2-12,15,20-21,33H,13-14,16-17H2,1H3,(H,34,37)/t20-,21-/m0/s1.

What are the key properties of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate?

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 564.01 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 58778662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).