methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate

C47H41F3N2O4 — CID 158608263

IUPACmethyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H22F3NO2.C20H19NO2/c1-33-26(32)24-16-19(18-3-4-18)5-6-20(24)14-17-2-11-25-21(15-17)12-13-31(25)23-9-7-22(8-10-23)27(28,29)30;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/h2,5-13,15-16,18H,3-4,14H2,1H3;2,5-9,11-12,14,21H,3-4,10H2,1H3
InChIKeyHWMVPOQLACXXFQ-UHFFFAOYSA-N
MW754.85 g/mol
LogP11.33
Rot. Bonds9

About methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate

methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate (PubChem CID 158608263) has the molecular formula C47H41F3N2O4 and a molecular weight of 754.85 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
PubChem CID158608263
Molecular FormulaC47H41F3N2O4
Molecular Weight754.85 g/mol
Exact Mass754.30
IUPAC Namemethyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H22F3NO2.C20H19NO2/c1-33-26(32)24-16-19(18-3-4-18)5-6-20(24)14-17-2-11-25-21(15-17)12-13-31(25)23-9-7-22(8-10-23)27(28,29)30;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/h2,5-13,15-16,18H,3-4,14H2,1H3;2,5-9,11-12,14,21H,3-4,10H2,1H3
InChIKeyHWMVPOQLACXXFQ-UHFFFAOYSA-N
XLogP11.33
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-3-[1H-indol-7-ylmethyl(methyl)amino]prop-1-enyl]benzoate;hydrochloride
CID 137652037
SP inhibitor 1
CID 163409030
methyl 3-(1H-indol-3-ylmethyl)-1H-indole-5-carboxylate
CID 137656606
US9682968, Example-17-2
CID 90466308
DIM-C-pPhCO2Me
CID 15637614
ethyl 3-[(5-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-5-carboxylate
CID 16749195
methyl 4-((N-(4-((4-aminocyclohexyl)methyl)cyclohexyl)-4-(1H-indol-3-yl)butanamido)methyl)benzoate
CID 44434697
Ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
CID 44532837
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
Methyl 4-[[2-[1-[(4-phenylphenyl)methyl]indol-3-yl]ethylamino]methyl]benzoate
CID 134140899
methyl 3-[(5-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-5-carboxylate
CID 137661917
US9682968, Example-14
CID 90466307

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate (CID 158608263) is methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc2[nH]ccc2c1.COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
The InChIKey is HWMVPOQLACXXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO2.C20H19NO2/c1-33-26(32)24-16-19(18-3-4-18)5-6-20(24)14-17-2-11-25-21(15-17)12-13-31(25)23-9-7-22(8-10-23)27(28,29)30;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/h2,5-13,15-16,18H,3-4,14H2,1H3;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-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate has a molecular weight of 754.85 g/mol, XLogP of 11.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate is sourced from PubChem (CID 158608263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).