prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate

C25H26ClNO5 — CID 89273734

IUPACprop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1cc(Cl)cc(O[C@H](C)C(=O)OC)c1
InChIInChI=1S/C25H26ClNO5/c1-6-9-31-25(29)19-7-8-23-22(12-19)15(2)16(3)27(23)14-18-10-20(26)13-21(11-18)32-17(4)24(28)30-5/h6-8,10-13,17H,1,9,14H2,2-5H3/t17-/m1/s1
InChIKeyFSPOZBPIQZLRFN-QGZVFWFLSA-N
MW455.94 g/mol
LogP5.24
Rot. Bonds8

About prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate

prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate (PubChem CID 89273734) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
PubChem CID89273734
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Nameprop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1cc(Cl)cc(O[C@H](C)C(=O)OC)c1
InChIInChI=1S/C25H26ClNO5/c1-6-9-31-25(29)19-7-8-23-22(12-19)15(2)16(3)27(23)14-18-10-20(26)13-21(11-18)32-17(4)24(28)30-5/h6-8,10-13,17H,1,9,14H2,2-5H3/t17-/m1/s1
InChIKeyFSPOZBPIQZLRFN-QGZVFWFLSA-N
XLogP5.24
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
The IUPAC name of prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate (CID 89273734) is prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
The canonical SMILES for prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate is C=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1cc(Cl)cc(O[C@H](C)C(=O)OC)c1.
What is the InChIKey of prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
The InChIKey is FSPOZBPIQZLRFN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-6-9-31-25(29)19-7-8-23-22(12-19)15(2)16(3)27(23)14-18-10-20(26)13-21(11-18)32-17(4)24(28)30-5/h6-8,10-13,17H,1,9,14H2,2-5H3/t17-/m1/s1.
What are the key properties of prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate is sourced from PubChem (CID 89273734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).