methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate

C26H29FN2O4 — CID 68506958

IUPACmethyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
SMILESCOC(=O)Cn1c(-c2ccc(F)cc2CN)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C26H29FN2O4/c1-32-23(30)15-29-22-13-17(26(31)33-2)8-10-21(22)24(16-6-4-3-5-7-16)25(29)20-11-9-19(27)12-18(20)14-28/h8-13,16H,3-7,14-15,28H2,1-2H3
InChIKeyOAMABZUTWHFLBA-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.91
Rot. Bonds6

About methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate

methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate (PubChem CID 68506958) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
PubChem CID68506958
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Namemethyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
SMILESCOC(=O)Cn1c(-c2ccc(F)cc2CN)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C26H29FN2O4/c1-32-23(30)15-29-22-13-17(26(31)33-2)8-10-21(22)24(16-6-4-3-5-7-16)25(29)20-11-9-19(27)12-18(20)14-28/h8-13,16H,3-7,14-15,28H2,1-2H3
InChIKeyOAMABZUTWHFLBA-UHFFFAOYSA-N
XLogP4.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate with MolForge

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Related Compounds

methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
methyl 3-cyclohexyl-2-(2,3-dihydrofuran-3-yl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
CID 70839027
methyl 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
CID 11248662
[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid
CID 59664971
methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate
CID 58866261
methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 143523326
methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
CID 58765170
methyl 13-cyclohexyl-3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 16667262
methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
CID 23152709
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
methyl 19-cyclohexyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699880
methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
The IUPAC name of methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate (CID 68506958) is methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate is COC(=O)Cn1c(-c2ccc(F)cc2CN)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
The InChIKey is OAMABZUTWHFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-32-23(30)15-29-22-13-17(26(31)33-2)8-10-21(22)24(16-6-4-3-5-7-16)25(29)20-11-9-19(27)12-18(20)14-28/h8-13,16H,3-7,14-15,28H2,1-2H3.
What are the key properties of methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(aminomethyl)-4-fluorophenyl]-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate is sourced from PubChem (CID 68506958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).