methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate

C29H34F3N3O3 — CID 174348969

IUPACmethyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate
SMILESCOC(=O)c1ccc(C23CCN(CC(F)(F)F)C(CCN2Cc2c(OC)cc(C)c4c2ccn4C)C3)cc1
InChIInChI=1S/C29H34F3N3O3/c1-19-15-25(37-3)24(23-10-12-33(2)26(19)23)17-35-13-9-22-16-28(35,11-14-34(22)18-29(30,31)32)21-7-5-20(6-8-21)27(36)38-4/h5-8,10,12,15,22H,9,11,13-14,16-18H2,1-4H3
InChIKeyUISMWPLGRFUJKE-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.41
Rot. Bonds6

About methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate

methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate (PubChem CID 174348969) has the molecular formula C29H34F3N3O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate
PubChem CID174348969
Molecular FormulaC29H34F3N3O3
Molecular Weight529.60 g/mol
Exact Mass529.26
IUPAC Namemethyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate
SMILESCOC(=O)c1ccc(C23CCN(CC(F)(F)F)C(CCN2Cc2c(OC)cc(C)c4c2ccn4C)C3)cc1
InChIInChI=1S/C29H34F3N3O3/c1-19-15-25(37-3)24(23-10-12-33(2)26(19)23)17-35-13-9-22-16-28(35,11-14-34(22)18-29(30,31)32)21-7-5-20(6-8-21)27(36)38-4/h5-8,10,12,15,22H,9,11,13-14,16-18H2,1-4H3
InChIKeyUISMWPLGRFUJKE-UHFFFAOYSA-N
XLogP5.41
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[(1S,5R)-6-ethyl-1-(4-methoxycarbonylphenyl)-2,6-diazabicyclo[3.3.1]nonan-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 174348852
4-[(1S,5S)-6-(2,2-difluoroethyl)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
CID 171744541
4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid
CID 174347995
4-[(1S,5S)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6-methylsulfonyl-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
CID 171744481
tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-7-methylindole-1-carboxylate
CID 174348465
methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate
CID 175628010
tert-butyl 5-methoxy-4-[[1-(4-methoxycarbonylphenyl)-3'-oxospiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]methyl]-7-methylindole-1-carboxylate
CID 178046675
4-[(1R,5R)-2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoic acid
CID 171744494
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate?
The IUPAC name of methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate (CID 174348969) is methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate is COC(=O)c1ccc(C23CCN(CC(F)(F)F)C(CCN2Cc2c(OC)cc(C)c4c2ccn4C)C3)cc1.
What is the InChIKey of methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate?
The InChIKey is UISMWPLGRFUJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O3/c1-19-15-25(37-3)24(23-10-12-33(2)26(19)23)17-35-13-9-22-16-28(35,11-14-34(22)18-29(30,31)32)21-7-5-20(6-8-21)27(36)38-4/h5-8,10,12,15,22H,9,11,13-14,16-18H2,1-4H3.
What are the key properties of methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate?
methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate has a molecular weight of 529.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-6-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.3.1]nonan-1-yl]benzoate is sourced from PubChem (CID 174348969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).