methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate

C27H28F3N3O4 — CID 130337827

IUPACmethyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate
SMILESCOC(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C27H28F3N3O4/c1-35-25-15-18(26(34)36-2)8-9-23(25)31-12-4-5-20-16-21-22(32-19-10-13-37-14-11-19)6-3-7-24(21)33(20)17-27(28,29)30/h3,6-9,15-16,19,31-32H,10-14,17H2,1-2H3
InChIKeyLSMFIDYAEQNHNO-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.05
Rot. Bonds7

About methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate

methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate (PubChem CID 130337827) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate
PubChem CID130337827
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Namemethyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate
SMILESCOC(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C27H28F3N3O4/c1-35-25-15-18(26(34)36-2)8-9-23(25)31-12-4-5-20-16-21-22(32-19-10-13-37-14-11-19)6-3-7-24(21)33(20)17-27(28,29)30/h3,6-9,15-16,19,31-32H,10-14,17H2,1-2H3
InChIKeyLSMFIDYAEQNHNO-UHFFFAOYSA-N
XLogP5.05
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate?
The IUPAC name of methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate (CID 130337827) is methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate is COC(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate?
The InChIKey is LSMFIDYAEQNHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-35-25-15-18(26(34)36-2)8-9-23(25)31-12-4-5-20-16-21-22(32-19-10-13-37-14-11-19)6-3-7-24(21)33(20)17-27(28,29)30/h3,6-9,15-16,19,31-32H,10-14,17H2,1-2H3.
What are the key properties of methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate?
methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate has a molecular weight of 515.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate is sourced from PubChem (CID 130337827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).