tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate

C26H26ClNO3 — CID 10526899

IUPACtert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(Cl)cccc2C[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26ClNO3/c1-25(2,3)31-24(29)28-22(17-18-11-10-16-21(27)23(18)28)26(30,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-16,22,30H,17H2,1-3H3/t22-/m0/s1
InChIKeyAIRWVQYQRLMNJJ-QFIPXVFZSA-N
MW435.95 g/mol
LogP5.94
Rot. Bonds3

About tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 10526899) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID10526899
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Nametert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(Cl)cccc2C[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26ClNO3/c1-25(2,3)31-24(29)28-22(17-18-11-10-16-21(27)23(18)28)26(30,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-16,22,30H,17H2,1-3H3/t22-/m0/s1
InChIKeyAIRWVQYQRLMNJJ-QFIPXVFZSA-N
XLogP5.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 85197002
tert-butyl (2R)-7-chloro-2-trimethylstannyl-2,3-dihydroindole-1-carboxylate
CID 10573956
tert-butyl 3-amino-8-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83763379
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-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 155162953
tert-butyl (2R,3S)-7-chloro-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate
CID 101469208
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate (CID 10526899) is tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2c(Cl)cccc2C[C@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is AIRWVQYQRLMNJJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-25(2,3)31-24(29)28-22(17-18-11-10-16-21(27)23(18)28)26(30,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-16,22,30H,17H2,1-3H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 435.95 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10526899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).