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

C31H33ClFN3O5 — CID 58778910

IUPACmethyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4cn(C)c5ccc(Cl)cc45)oc3c2)CC1
InChIInChI=1S/C31H33ClFN3O5/c1-35-16-25(24-13-20(32)6-10-27(24)35)30-34-26-9-3-18(11-28(26)41-30)12-29(37)36-15-21(33)14-22(36)17-40-23-7-4-19(5-8-23)31(38)39-2/h3,6,9-11,13,16,19,21-23H,4-5,7-8,12,14-15,17H2,1-2H3/t19?,21-,22-,23?/m0/s1
InChIKeyYFFUFPUFBXACBL-CIFBLZBGSA-N
MW582.07 g/mol
LogP5.87
Rot. Bonds7

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

methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778910) has the molecular formula C31H33ClFN3O5 and a molecular weight of 582.07 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID58778910
Molecular FormulaC31H33ClFN3O5
Molecular Weight582.07 g/mol
Exact Mass581.21
IUPAC Namemethyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4cn(C)c5ccc(Cl)cc45)oc3c2)CC1
InChIInChI=1S/C31H33ClFN3O5/c1-35-16-25(24-13-20(32)6-10-27(24)35)30-34-26-9-3-18(11-28(26)41-30)12-29(37)36-15-21(33)14-22(36)17-40-23-7-4-19(5-8-23)31(38)39-2/h3,6,9-11,13,16,19,21-23H,4-5,7-8,12,14-15,17H2,1-2H3/t19?,21-,22-,23?/m0/s1
InChIKeyYFFUFPUFBXACBL-CIFBLZBGSA-N
XLogP5.87
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.07
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778910) is methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4cn(C)c5ccc(Cl)cc45)oc3c2)CC1.
What is the InChIKey of methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is YFFUFPUFBXACBL-CIFBLZBGSA-N. The full InChI is InChI=1S/C31H33ClFN3O5/c1-35-16-25(24-13-20(32)6-10-27(24)35)30-34-26-9-3-18(11-28(26)41-30)12-29(37)36-15-21(33)14-22(36)17-40-23-7-4-19(5-8-23)31(38)39-2/h3,6,9-11,13,16,19,21-23H,4-5,7-8,12,14-15,17H2,1-2H3/t19?,21-,22-,23?/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
methyl 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 582.07 g/mol, XLogP of 5.87, 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)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).