tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate

C26H27NO3 — CID 58020909

IUPACtert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3ccc(OCc4ccccc4)cc3)ccc21
InChIInChI=1S/C26H27NO3/c1-26(2,3)30-25(28)27-16-15-22-17-21(11-14-24(22)27)20-9-12-23(13-10-20)29-18-19-7-5-4-6-8-19/h4-14,17H,15-16,18H2,1-3H3
InChIKeyILMBIWVOGWVJBB-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.23
Rot. Bonds4

About tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 58020909) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
PubChem CID58020909
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3ccc(OCc4ccccc4)cc3)ccc21
InChIInChI=1S/C26H27NO3/c1-26(2,3)30-25(28)27-16-15-22-17-21(11-14-24(22)27)20-9-12-23(13-10-20)29-18-19-7-5-4-6-8-19/h4-14,17H,15-16,18H2,1-3H3
InChIKeyILMBIWVOGWVJBB-UHFFFAOYSA-N
XLogP6.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate
CID 89464407
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-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 68832422
tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020775
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 86723941
tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
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
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
CID 167723595
tert-butyl 5-(2-piperidin-1-ylethoxy)-2,3-dihydroindole-1-carboxylate
CID 10383009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate (CID 58020909) is tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-c3ccc(OCc4ccccc4)cc3)ccc21.
What is the InChIKey of tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is ILMBIWVOGWVJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-26(2,3)30-25(28)27-16-15-22-17-21(11-14-24(22)27)20-9-12-23(13-10-20)29-18-19-7-5-4-6-8-19/h4-14,17H,15-16,18H2,1-3H3.
What are the key properties of tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58020909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).