tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate

C54H58N2O7 — CID 160669171

IUPACtert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OCC(O)c3ccc(-c4ccccc4)cc3)cc21.CC(C)(C)OC(=O)N1CCc2ccc(OCCc3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C27H29NO4.C27H29NO3/c1-27(2,3)32-26(30)28-16-15-21-13-14-23(17-24(21)28)31-18-25(29)22-11-9-20(10-12-22)19-7-5-4-6-8-19;1-27(2,3)31-26(29)28-17-15-23-13-14-24(19-25(23)28)30-18-16-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-14,17,25,29H,15-16,18H2,1-3H3;4-14,19H,15-18H2,1-3H3
InChIKeyRMRXHMKLPBCOIH-UHFFFAOYSA-N
MW847.07 g/mol
LogP12.04
Rot. Bonds10

About tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate

tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate (PubChem CID 160669171) has the molecular formula C54H58N2O7 and a molecular weight of 847.07 g/mol. Its IUPAC name is tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate
PubChem CID160669171
Molecular FormulaC54H58N2O7
Molecular Weight847.07 g/mol
Exact Mass846.42
IUPAC Nametert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OCC(O)c3ccc(-c4ccccc4)cc3)cc21.CC(C)(C)OC(=O)N1CCc2ccc(OCCc3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C27H29NO4.C27H29NO3/c1-27(2,3)32-26(30)28-16-15-21-13-14-23(17-24(21)28)31-18-25(29)22-11-9-20(10-12-22)19-7-5-4-6-8-19;1-27(2,3)31-26(29)28-17-15-23-13-14-24(19-25(23)28)30-18-16-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-14,17,25,29H,15-16,18H2,1-3H3;4-14,19H,15-18H2,1-3H3
InChIKeyRMRXHMKLPBCOIH-UHFFFAOYSA-N
XLogP12.04
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

3-amino-4-oxo-4-[6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 68836593
tert-butyl 6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindole-1-carboxylate
CID 90299291
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 68832422
benzyl 6-[(2-methylpropan-2-yl)oxy]-2,3-dihydroindole-1-carboxylate
CID 146573027
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 142313343
tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
CID 58020518
tert-butyl 5-(2-piperidin-1-ylethoxy)-2,3-dihydroindole-1-carboxylate
CID 10383009
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 58020635
tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate
CID 89464407
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate (CID 160669171) is tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(OCC(O)c3ccc(-c4ccccc4)cc3)cc21.CC(C)(C)OC(=O)N1CCc2ccc(OCCc3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate?
The InChIKey is RMRXHMKLPBCOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4.C27H29NO3/c1-27(2,3)32-26(30)28-16-15-21-13-14-23(17-24(21)28)31-18-25(29)22-11-9-20(10-12-22)19-7-5-4-6-8-19;1-27(2,3)31-26(29)28-17-15-23-13-14-24(19-25(23)28)30-18-16-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-14,17,25,29H,15-16,18H2,1-3H3;4-14,19H,15-18H2,1-3H3.
What are the key properties of tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate?
tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate has a molecular weight of 847.07 g/mol, XLogP of 12.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-hydroxy-2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 6-[2-(4-phenylphenyl)ethoxy]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 160669171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).