N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate

C42H36F6N4O5 — CID 175855236

IUPACN-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate
SMILESC=CC(=O)Nc1ccc2c(c1)c(C(=O)OC)cn2Cc1cccc(C(F)(F)F)c1.C=CC(=O)Nc1ccc2c(c1)c(COC)cn2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O3.C21H19F3N2O2/c1-3-19(27)25-15-7-8-18-16(10-15)17(20(28)29-2)12-26(18)11-13-5-4-6-14(9-13)21(22,23)24;1-3-20(27)25-17-7-8-19-18(10-17)15(13-28-2)12-26(19)11-14-5-4-6-16(9-14)21(22,23)24/h3-10,12H,1,11H2,2H3,(H,25,27);3-10,12H,1,11,13H2,2H3,(H,25,27)
InChIKeyDNNHFLGWMLRCEQ-UHFFFAOYSA-N
MW790.76 g/mol
LogP9.60
Rot. Bonds11

About N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate

N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate (PubChem CID 175855236) has the molecular formula C42H36F6N4O5 and a molecular weight of 790.76 g/mol. Its IUPAC name is N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate.

Molecular Properties

Compound NameN-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate
PubChem CID175855236
Molecular FormulaC42H36F6N4O5
Molecular Weight790.76 g/mol
Exact Mass790.26
IUPAC NameN-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate
SMILESC=CC(=O)Nc1ccc2c(c1)c(C(=O)OC)cn2Cc1cccc(C(F)(F)F)c1.C=CC(=O)Nc1ccc2c(c1)c(COC)cn2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O3.C21H19F3N2O2/c1-3-19(27)25-15-7-8-18-16(10-15)17(20(28)29-2)12-26(18)11-13-5-4-6-14(9-13)21(22,23)24;1-3-20(27)25-17-7-8-19-18(10-17)15(13-28-2)12-26(19)11-14-5-4-6-16(9-14)21(22,23)24/h3-10,12H,1,11H2,2H3,(H,25,27);3-10,12H,1,11,13H2,2H3,(H,25,27)
InChIKeyDNNHFLGWMLRCEQ-UHFFFAOYSA-N
XLogP9.60
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.76
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate?
The IUPAC name of N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate (CID 175855236) is N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate.
What is the SMILES notation for N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate?
The canonical SMILES for N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate is C=CC(=O)Nc1ccc2c(c1)c(C(=O)OC)cn2Cc1cccc(C(F)(F)F)c1.C=CC(=O)Nc1ccc2c(c1)c(COC)cn2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate?
The InChIKey is DNNHFLGWMLRCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3.C21H19F3N2O2/c1-3-19(27)25-15-7-8-18-16(10-15)17(20(28)29-2)12-26(18)11-13-5-4-6-14(9-13)21(22,23)24;1-3-20(27)25-17-7-8-19-18(10-17)15(13-28-2)12-26(19)11-14-5-4-6-16(9-14)21(22,23)24/h3-10,12H,1,11H2,2H3,(H,25,27);3-10,12H,1,11,13H2,2H3,(H,25,27).
What are the key properties of N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate?
N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate has a molecular weight of 790.76 g/mol, XLogP of 9.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]prop-2-enamide;methyl 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate is sourced from PubChem (CID 175855236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).