ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate

C25H30FNO2 — CID 53242839

IUPACethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate
SMILESCCOC(=O)[C@H](CCC(C)C)c1c(C)n(Cc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C25H30FNO2/c1-5-29-25(28)21(13-11-17(2)3)24-18(4)27(16-19-9-7-6-8-10-19)23-14-12-20(26)15-22(23)24/h6-10,12,14-15,17,21H,5,11,13,16H2,1-4H3/t21-/m1/s1
InChIKeyGWVQTJQNWJOTMA-OAQYLSRUSA-N
MW395.52 g/mol
LogP6.22
Rot. Bonds8

About ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate

ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate (PubChem CID 53242839) has the molecular formula C25H30FNO2 and a molecular weight of 395.52 g/mol. Its IUPAC name is ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate
PubChem CID53242839
Molecular FormulaC25H30FNO2
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Nameethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate
SMILESCCOC(=O)[C@H](CCC(C)C)c1c(C)n(Cc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C25H30FNO2/c1-5-29-25(28)21(13-11-17(2)3)24-18(4)27(16-19-9-7-6-8-10-19)23-14-12-20(26)15-22(23)24/h6-10,12,14-15,17,21H,5,11,13,16H2,1-4H3/t21-/m1/s1
InChIKeyGWVQTJQNWJOTMA-OAQYLSRUSA-N
XLogP6.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1H-indole-3-acetate
CID 13067
Indocate
CID 65776
2-(1-methyl-1H-indol-3-yl)acetic acid
CID 254166
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
5-Carbazol-9-yl-pentanoic acid
CID 28971834
(R)-2-(7-(1-(4-fluorophenyl)-N-methylcyclobutanecarboxamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248760
2-(1-methyl-1H-indol-3-yl)succinic acid
CID 2946636
Delmetacin
CID 27860
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
2-((R)-7-((R)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248845
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate?
The IUPAC name of ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate (CID 53242839) is ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate.
What is the SMILES notation for ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate?
The canonical SMILES for ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate is CCOC(=O)[C@H](CCC(C)C)c1c(C)n(Cc2ccccc2)c2ccc(F)cc12.
What is the InChIKey of ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate?
The InChIKey is GWVQTJQNWJOTMA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30FNO2/c1-5-29-25(28)21(13-11-17(2)3)24-18(4)27(16-19-9-7-6-8-10-19)23-14-12-20(26)15-22(23)24/h6-10,12,14-15,17,21H,5,11,13,16H2,1-4H3/t21-/m1/s1.
What are the key properties of ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate?
ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate has a molecular weight of 395.52 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-5-methylhexanoate is sourced from PubChem (CID 53242839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).