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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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).