tert-butyl 1H-indole-4-carboxylate

C13H15NO2 — CID 11206721

IUPACtert-butyl 1H-indole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)10-5-4-6-11-9(10)7-8-14-11/h4-8,14H,1-3H3
InChIKeyMMAGWAVWHXWHAC-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl 1H-indole-4-carboxylate

tert-butyl 1H-indole-4-carboxylate (PubChem CID 11206721) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is tert-butyl 1H-indole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1H-indole-4-carboxylate
PubChem CID11206721
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nametert-butyl 1H-indole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-12(15)10-5-4-6-11-9(10)7-8-14-11/h4-8,14H,1-3H3
InChIKeyMMAGWAVWHXWHAC-UHFFFAOYSA-N
XLogP3.12
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl 1H-indole-4-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 (2R)-2-(1H-indole-4-carbonylamino)propanoate
CID 80998151
1H-indole-4-carboxylate
CID 6951562
(4-methoxyphenyl) 1H-indole-4-carboxylate
CID 150869217
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
1H-indole-4-carbonyl bromide
CID 175285982
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
1-(1H-indol-4-yl)prop-2-en-1-one
CID 13333007
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
CID 101443525
1H-indole-4-carbohydrazide
CID 43316644
2-(1H-indole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467273
tert-butyl 2,4-dioxo-1H-quinazoline-5-carboxylate
CID 135396137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1H-indole-4-carboxylate?
The IUPAC name of tert-butyl 1H-indole-4-carboxylate (CID 11206721) is tert-butyl 1H-indole-4-carboxylate.
What is the SMILES notation for tert-butyl 1H-indole-4-carboxylate?
The canonical SMILES for tert-butyl 1H-indole-4-carboxylate is CC(C)(C)OC(=O)c1cccc2[nH]ccc12.
What is the InChIKey of tert-butyl 1H-indole-4-carboxylate?
The InChIKey is MMAGWAVWHXWHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)16-12(15)10-5-4-6-11-9(10)7-8-14-11/h4-8,14H,1-3H3.
What are the key properties of tert-butyl 1H-indole-4-carboxylate?
tert-butyl 1H-indole-4-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1H-indole-4-carboxylate is sourced from PubChem (CID 11206721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).