methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate

C21H28FNO2 — CID 130433721

IUPACmethyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate
SMILESCCCC1CCC(c2c(C)n(CC(=O)OC)c3ccc(F)cc23)CC1
InChIInChI=1S/C21H28FNO2/c1-4-5-15-6-8-16(9-7-15)21-14(2)23(13-20(24)25-3)19-11-10-17(22)12-18(19)21/h10-12,15-16H,4-9,13H2,1-3H3
InChIKeyNJZNYCKCYNJKQR-UHFFFAOYSA-N
MW345.46 g/mol
LogP5.34
Rot. Bonds5

About methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate

methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate (PubChem CID 130433721) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate
PubChem CID130433721
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC Namemethyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate
SMILESCCCC1CCC(c2c(C)n(CC(=O)OC)c3ccc(F)cc23)CC1
InChIInChI=1S/C21H28FNO2/c1-4-5-15-6-8-16(9-7-15)21-14(2)23(13-20(24)25-3)19-11-10-17(22)12-18(19)21/h10-12,15-16H,4-9,13H2,1-3H3
InChIKeyNJZNYCKCYNJKQR-UHFFFAOYSA-N
XLogP5.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate (CID 130433721) is methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate is CCCC1CCC(c2c(C)n(CC(=O)OC)c3ccc(F)cc23)CC1.
What is the InChIKey of methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate?
The InChIKey is NJZNYCKCYNJKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-4-5-15-6-8-16(9-7-15)21-14(2)23(13-20(24)25-3)19-11-10-17(22)12-18(19)21/h10-12,15-16H,4-9,13H2,1-3H3.
What are the key properties of methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate?
methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate has a molecular weight of 345.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate is sourced from PubChem (CID 130433721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).