methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate

C49H45F3N2O5 — CID 159761645

IUPACmethyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C29H26F3NO3.C20H19NO2/c1-35-28(34)26-16-22(21-6-7-21)8-9-23(26)13-19-5-10-27-24(14-19)11-12-33(27)17-20-3-2-4-25(15-20)36-18-29(30,31)32;1-23-20(22)18-12-15(14-3-4-14)5-6-16(18)10-13-2-7-19-17(11-13)8-9-21-19/h2-5,8-12,14-16,21H,6-7,13,17-18H2,1H3;2,5-9,11-12,14,21H,3-4,10H2,1H3
InChIKeyNEYUNIHCAGTPTD-UHFFFAOYSA-N
MW798.90 g/mol
LogP11.31
Rot. Bonds12

About methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate

methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate (PubChem CID 159761645) has the molecular formula C49H45F3N2O5 and a molecular weight of 798.90 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate
PubChem CID159761645
Molecular FormulaC49H45F3N2O5
Molecular Weight798.90 g/mol
Exact Mass798.33
IUPAC Namemethyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C29H26F3NO3.C20H19NO2/c1-35-28(34)26-16-22(21-6-7-21)8-9-23(26)13-19-5-10-27-24(14-19)11-12-33(27)17-20-3-2-4-25(15-20)36-18-29(30,31)32;1-23-20(22)18-12-15(14-3-4-14)5-6-16(18)10-13-2-7-19-17(11-13)8-9-21-19/h2-5,8-12,14-16,21H,6-7,13,17-18H2,1H3;2,5-9,11-12,14,21H,3-4,10H2,1H3
InChIKeyNEYUNIHCAGTPTD-UHFFFAOYSA-N
XLogP11.31
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.90
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate (CID 159761645) is methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate?
The InChIKey is NEYUNIHCAGTPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO3.C20H19NO2/c1-35-28(34)26-16-22(21-6-7-21)8-9-23(26)13-19-5-10-27-24(14-19)11-12-33(27)17-20-3-2-4-25(15-20)36-18-29(30,31)32;1-23-20(22)18-12-15(14-3-4-14)5-6-16(18)10-13-2-7-19-17(11-13)8-9-21-19/h2-5,8-12,14-16,21H,6-7,13,17-18H2,1H3;2,5-9,11-12,14,21H,3-4,10H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate?
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate has a molecular weight of 798.90 g/mol, XLogP of 11.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate is sourced from PubChem (CID 159761645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).