tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride

C49H45ClF6N2O6 — CID 158449927

IUPACtert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(OC(F)(F)F)c3)ccc21.Cl.FC(F)(F)Oc1cc(COc2ccc3c(c2)CCN3)ccc1-c1ccccc1
InChIInChI=1S/C27H26F3NO4.C22H18F3NO2.ClH/c1-26(2,3)35-25(32)31-14-13-20-16-21(10-12-23(20)31)33-17-18-9-11-22(19-7-5-4-6-8-19)24(15-18)34-27(28,29)30;23-22(24,25)28-21-12-15(6-8-19(21)16-4-2-1-3-5-16)14-27-18-7-9-20-17(13-18)10-11-26-20;/h4-12,15-16H,13-14,17H2,1-3H3;1-9,12-13,26H,10-11,14H2;1H
InChIKeyDGJMUKCOBNRESM-UHFFFAOYSA-N
MW907.35 g/mol
LogP13.35
Rot. Bonds10

About tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride

tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride (PubChem CID 158449927) has the molecular formula C49H45ClF6N2O6 and a molecular weight of 907.35 g/mol. Its IUPAC name is tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride.

Molecular Properties

Compound Nametert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride
PubChem CID158449927
Molecular FormulaC49H45ClF6N2O6
Molecular Weight907.35 g/mol
Exact Mass906.29
IUPAC Nametert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(OC(F)(F)F)c3)ccc21.Cl.FC(F)(F)Oc1cc(COc2ccc3c(c2)CCN3)ccc1-c1ccccc1
InChIInChI=1S/C27H26F3NO4.C22H18F3NO2.ClH/c1-26(2,3)35-25(32)31-14-13-20-16-21(10-12-23(20)31)33-17-18-9-11-22(19-7-5-4-6-8-19)24(15-18)34-27(28,29)30;23-22(24,25)28-21-12-15(6-8-19(21)16-4-2-1-3-5-16)14-27-18-7-9-20-17(13-18)10-11-26-20;/h4-12,15-16H,13-14,17H2,1-3H3;1-9,12-13,26H,10-11,14H2;1H
InChIKeyDGJMUKCOBNRESM-UHFFFAOYSA-N
XLogP13.35
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.35
LogP ≤ 513.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride with MolForge

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Related Compounds

tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 68832422
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467
5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
CID 158223864
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68831261
tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
CID 58020518
tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020775
5-(2,3-dihydro-1H-indol-5-yloxymethyl)-2-phenylaniline
CID 89209144
(2R)-2-(methylamino)-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 140545443
methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 158617095
2-amino-2-methyl-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]propan-1-one
CID 58020908
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride?
The IUPAC name of tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride (CID 158449927) is tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride.
What is the SMILES notation for tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride?
The canonical SMILES for tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride is CC(C)(C)OC(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(OC(F)(F)F)c3)ccc21.Cl.FC(F)(F)Oc1cc(COc2ccc3c(c2)CCN3)ccc1-c1ccccc1.
What is the InChIKey of tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride?
The InChIKey is DGJMUKCOBNRESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4.C22H18F3NO2.ClH/c1-26(2,3)35-25(32)31-14-13-20-16-21(10-12-23(20)31)33-17-18-9-11-22(19-7-5-4-6-8-19)24(15-18)34-27(28,29)30;23-22(24,25)28-21-12-15(6-8-19(21)16-4-2-1-3-5-16)14-27-18-7-9-20-17(13-18)10-11-26-20;/h4-12,15-16H,13-14,17H2,1-3H3;1-9,12-13,26H,10-11,14H2;1H.
What are the key properties of tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride?
tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride has a molecular weight of 907.35 g/mol, XLogP of 13.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride is sourced from PubChem (CID 158449927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).