methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate

C26H27F3N2O4 — CID 10435588

IUPACmethyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(C)c3ccc(C(=O)NCC4(CC(F)(F)F)CC4)cc23)c(OC)c1
InChIInChI=1S/C26H27F3N2O4/c1-31-13-19(10-16-4-5-18(24(33)35-3)12-22(16)34-2)20-11-17(6-7-21(20)31)23(32)30-15-25(8-9-25)14-26(27,28)29/h4-7,11-13H,8-10,14-15H2,1-3H3,(H,30,32)
InChIKeyLDVZDMHLSVEKGE-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.03
Rot. Bonds8

About methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate

methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate (PubChem CID 10435588) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate
PubChem CID10435588
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Namemethyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(C)c3ccc(C(=O)NCC4(CC(F)(F)F)CC4)cc23)c(OC)c1
InChIInChI=1S/C26H27F3N2O4/c1-31-13-19(10-16-4-5-18(24(33)35-3)12-22(16)34-2)20-11-17(6-7-21(20)31)23(32)30-15-25(8-9-25)14-26(27,28)29/h4-7,11-13H,8-10,14-15H2,1-3H3,(H,30,32)
InChIKeyLDVZDMHLSVEKGE-UHFFFAOYSA-N
XLogP5.03
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
CID 10412800
3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid
CID 10002359
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
methyl 3-methoxy-4-[[5-[3-[[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-methylindol-5-yl]carbamoyloxy]propoxycarbonylamino]-1-methylindol-3-yl]methyl]benzoate
CID 59065563
methyl 3-methoxy-4-[[1-methyl-5-[2-(morpholine-4-carbonylamino)ethyl]indol-3-yl]methyl]benzoate
CID 19995010
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
CID 15104475
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975
4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10411489
methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365878
methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
CID 14882666
sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate (CID 10435588) is methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2cn(C)c3ccc(C(=O)NCC4(CC(F)(F)F)CC4)cc23)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate?
The InChIKey is LDVZDMHLSVEKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-31-13-19(10-16-4-5-18(24(33)35-3)12-22(16)34-2)20-11-17(6-7-21(20)31)23(32)30-15-25(8-9-25)14-26(27,28)29/h4-7,11-13H,8-10,14-15H2,1-3H3,(H,30,32).
What are the key properties of methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate?
methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate has a molecular weight of 488.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate is sourced from PubChem (CID 10435588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).