tert-butyl 6-methyl-2-phenylindole-1-carboxylate

C20H21NO2 — CID 118481717

IUPACtert-butyl 6-methyl-2-phenylindole-1-carboxylate
SMILESCc1ccc2cc(-c3ccccc3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H21NO2/c1-14-10-11-16-13-18(15-8-6-5-7-9-15)21(17(16)12-14)19(22)23-20(2,3)4/h5-13H,1-4H3
InChIKeyAMHRITZRCGNRQO-UHFFFAOYSA-N
MW307.39 g/mol
LogP5.40
Rot. Bonds1

About tert-butyl 6-methyl-2-phenylindole-1-carboxylate

tert-butyl 6-methyl-2-phenylindole-1-carboxylate (PubChem CID 118481717) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 6-methyl-2-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-2-phenylindole-1-carboxylate
PubChem CID118481717
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 6-methyl-2-phenylindole-1-carboxylate
SMILESCc1ccc2cc(-c3ccccc3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C20H21NO2/c1-14-10-11-16-13-18(15-8-6-5-7-9-15)21(17(16)12-14)19(22)23-20(2,3)4/h5-13H,1-4H3
InChIKeyAMHRITZRCGNRQO-UHFFFAOYSA-N
XLogP5.40
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-methyl-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

Related Compounds

tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
CID 24901814
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
CID 101458521
tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741844
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
tert-butyl 2,6-dimethylbenzimidazole-1-carboxylate
CID 143547748
tert-butyl 2,5-bis(4-naphthalen-2-ylphenyl)pyrrole-1-carboxylate
CID 102110847
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545
4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid
CID 57153120
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate
CID 90165353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-2-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl 6-methyl-2-phenylindole-1-carboxylate (CID 118481717) is tert-butyl 6-methyl-2-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-2-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-2-phenylindole-1-carboxylate is Cc1ccc2cc(-c3ccccc3)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 6-methyl-2-phenylindole-1-carboxylate?
The InChIKey is AMHRITZRCGNRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14-10-11-16-13-18(15-8-6-5-7-9-15)21(17(16)12-14)19(22)23-20(2,3)4/h5-13H,1-4H3.
What are the key properties of tert-butyl 6-methyl-2-phenylindole-1-carboxylate?
tert-butyl 6-methyl-2-phenylindole-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-2-phenylindole-1-carboxylate is sourced from PubChem (CID 118481717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).