methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate

C22H29FN2O3 — CID 130440217

IUPACmethyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate
SMILESCCC(=O)N(C)C1CCC(c2c(C)n(CC(=O)OC)c3ccc(F)cc23)CC1
InChIInChI=1S/C22H29FN2O3/c1-5-20(26)24(3)17-9-6-15(7-10-17)22-14(2)25(13-21(27)28-4)19-11-8-16(23)12-18(19)22/h8,11-12,15,17H,5-7,9-10,13H2,1-4H3
InChIKeyJQZGXNNHDHYFDO-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.16
Rot. Bonds5

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

methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate (PubChem CID 130440217) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate
PubChem CID130440217
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Namemethyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate
SMILESCCC(=O)N(C)C1CCC(c2c(C)n(CC(=O)OC)c3ccc(F)cc23)CC1
InChIInChI=1S/C22H29FN2O3/c1-5-20(26)24(3)17-9-6-15(7-10-17)22-14(2)25(13-21(27)28-4)19-11-8-16(23)12-18(19)22/h8,11-12,15,17H,5-7,9-10,13H2,1-4H3
InChIKeyJQZGXNNHDHYFDO-UHFFFAOYSA-N
XLogP4.16
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate (CID 130440217) is methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate is CCC(=O)N(C)C1CCC(c2c(C)n(CC(=O)OC)c3ccc(F)cc23)CC1.
What is the InChIKey of methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate?
The InChIKey is JQZGXNNHDHYFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-5-20(26)24(3)17-9-6-15(7-10-17)22-14(2)25(13-21(27)28-4)19-11-8-16(23)12-18(19)22/h8,11-12,15,17H,5-7,9-10,13H2,1-4H3.
What are the key properties of methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate?
methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate has a molecular weight of 388.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate is sourced from PubChem (CID 130440217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).