tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate

C21H23NO3 — CID 58021003

IUPACtert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
SMILESCc1cc(OCc2ccccc2)cc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C21H23NO3/c1-15-12-18(24-14-16-8-6-5-7-9-16)13-17-10-11-22(19(15)17)20(23)25-21(2,3)4/h5-13H,14H2,1-4H3
InChIKeyQRXXLENMFUBSIJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP5.31
Rot. Bonds3

About tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate

tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate (PubChem CID 58021003) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
PubChem CID58021003
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nametert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
SMILESCc1cc(OCc2ccccc2)cc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C21H23NO3/c1-15-12-18(24-14-16-8-6-5-7-9-16)13-17-10-11-22(19(15)17)20(23)25-21(2,3)4/h5-13H,14H2,1-4H3
InChIKeyQRXXLENMFUBSIJ-UHFFFAOYSA-N
XLogP5.31
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-methyl-5-phenylmethoxyindole-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 5-methoxy-7-methylindole-1-carboxylate
CID 100913508
tert-butyl 4-bromo-7-phenylmethoxyindole-1-carboxylate
CID 171703218
1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid
CID 145364314
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
CID 166172901
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154465946
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
methyl 6-phenylmethoxyindole-1-carboxylate
CID 11448893
tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate
CID 137393717
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate (CID 58021003) is tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate is Cc1cc(OCc2ccccc2)cc2ccn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate?
The InChIKey is QRXXLENMFUBSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-12-18(24-14-16-8-6-5-7-9-16)13-17-10-11-22(19(15)17)20(23)25-21(2,3)4/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate?
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 58021003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).