methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C31H33F2N3O5 — CID 58778954

About methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778954) has the molecular formula C31H33F2N3O5 and a molecular weight of 565.62 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-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,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• PubChem CID: 58778954
• Molecular Formula: C31H33F2N3O5
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-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]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4cn(C)c5ccc(F)cc45)oc3c2)CC1
• InChI: InChI=1S/C31H33F2N3O5/c1-35-16-25(24-14-20(32)6-10-27(24)35)30-34-26-9-3-18(11-28(26)41-30)12-29(37)36-15-21(33)13-22(36)17-40-23-7-4-19(5-8-23)31(38)39-2/h3,6,9-11,14,16,19,21-23H,4-5,7-8,12-13,15,17H2,1-2H3/t19?,21-,22-,23?/m0/s1
• InChIKey: ARJNEOWOOPXNJT-CIFBLZBGSA-N
• XLogP: 5.36
• TPSA: 86.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-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,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778954) is methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-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,4S)-4-fluoro-1-[2-[2-(5-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,4S)-4-fluoro-1-[2-[2-(5-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]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4cn(C)c5ccc(F)cc45)oc3c2)CC1.

What is the InChIKey of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The InChIKey is ARJNEOWOOPXNJT-CIFBLZBGSA-N. The full InChI is InChI=1S/C31H33F2N3O5/c1-35-16-25(24-14-20(32)6-10-27(24)35)30-34-26-9-3-18(11-28(26)41-30)12-29(37)36-15-21(33)13-22(36)17-40-23-7-4-19(5-8-23)31(38)39-2/h3,6,9-11,14,16,19,21-23H,4-5,7-8,12-13,15,17H2,1-2H3/t19?,21-,22-,23?/m0/s1.

What are the key properties of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 565.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).