tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate

C21H23NO3 — CID 135075035

IUPACtert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)c(CCO)c2ccccc21
InChIInChI=1S/C21H23NO3/c1-21(2,3)25-20(24)22-18-12-8-7-11-16(18)17(13-14-23)19(22)15-9-5-4-6-10-15/h4-12,23H,13-14H2,1-3H3
InChIKeyMRSLYBLUXAGDTC-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate

tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate (PubChem CID 135075035) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate
PubChem CID135075035
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nametert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)c(CCO)c2ccccc21
InChIInChI=1S/C21H23NO3/c1-21(2,3)25-20(24)22-18-12-8-7-11-16(18)17(13-14-23)19(22)15-9-5-4-6-10-15/h4-12,23H,13-14H2,1-3H3
InChIKeyMRSLYBLUXAGDTC-UHFFFAOYSA-N
XLogP4.63
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate (CID 135075035) is tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccccc2)c(CCO)c2ccccc21.
What is the InChIKey of tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate?
The InChIKey is MRSLYBLUXAGDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2,3)25-20(24)22-18-12-8-7-11-16(18)17(13-14-23)19(22)15-9-5-4-6-10-15/h4-12,23H,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate?
tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate is sourced from PubChem (CID 135075035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).