tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate

C26H27NO3 — CID 10739815

IUPACtert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-25(2,3)30-24(28)27-22-17-11-10-12-19(22)18-23(27)26(29,20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-17,23,29H,18H2,1-3H3/t23-/m0/s1
InChIKeyGLXWHBZSKZDYIS-QHCPKHFHSA-N
MW401.51 g/mol
LogP5.29
Rot. Bonds3

About tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 10739815) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID10739815
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Nametert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-25(2,3)30-24(28)27-22-17-11-10-12-19(22)18-23(27)26(29,20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-17,23,29H,18H2,1-3H3/t23-/m0/s1
InChIKeyGLXWHBZSKZDYIS-QHCPKHFHSA-N
XLogP5.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10526899
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
tert-butyl 5-[hydroxy(diphenyl)methyl]-3-propan-2-ylimidazolidine-1-carboxylate
CID 5231720
tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate
CID 11515617
tert-butyl 2-(fluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019688
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 95426448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate (CID 10739815) is tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is GLXWHBZSKZDYIS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27NO3/c1-25(2,3)30-24(28)27-22-17-11-10-12-19(22)18-23(27)26(29,20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-17,23,29H,18H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10739815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).