methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C31H34FN3O5 — CID 58778502

About methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778502) has the molecular formula C31H34FN3O5 and a molecular weight of 547.63 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• PubChem CID: 58778502
• Molecular Formula: C31H34FN3O5
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.25
• IUPAC Name: methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(OC[C@@H]2CCCN2C(=O)Cc2ccc3nc(-c4cn(C)c5cc(F)ccc45)oc3c2)CC1
• InChI: InChI=1S/C31H34FN3O5/c1-34-17-25(24-11-8-21(32)16-27(24)34)30-33-26-12-5-19(14-28(26)40-30)15-29(36)35-13-3-4-22(35)18-39-23-9-6-20(7-10-23)31(37)38-2/h5,8,11-12,14,16-17,20,22-23H,3-4,6-7,9-10,13,15,18H2,1-2H3/t20?,22-,23?/m0/s1
• InChIKey: ZDDHJFSNGJXOHC-APKLWFBNSA-N
• XLogP: 5.41
• TPSA: 86.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778502) is methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2CCCN2C(=O)Cc2ccc3nc(-c4cn(C)c5cc(F)ccc45)oc3c2)CC1.

What is the InChIKey of methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The InChIKey is ZDDHJFSNGJXOHC-APKLWFBNSA-N. The full InChI is InChI=1S/C31H34FN3O5/c1-34-17-25(24-11-8-21(32)16-27(24)34)30-33-26-12-5-19(14-28(26)40-30)15-29(36)35-13-3-4-22(35)18-39-23-9-6-20(7-10-23)31(37)38-2/h5,8,11-12,14,16-17,20,22-23H,3-4,6-7,9-10,13,15,18H2,1-2H3/t20?,22-,23?/m0/s1.

What are the key properties of methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 547.63 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-1-[2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).