methyl 2-propan-2-yl-1H-indole-4-carboxylate

C13H15NO2 — CID 163972486

IUPACmethyl 2-propan-2-yl-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(C)C)cc12
InChIInChI=1S/C13H15NO2/c1-8(2)12-7-10-9(13(15)16-3)5-4-6-11(10)14-12/h4-8,14H,1-3H3
InChIKeySRFCWFWJDUQSLF-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.08
Rot. Bonds2

About methyl 2-propan-2-yl-1H-indole-4-carboxylate

methyl 2-propan-2-yl-1H-indole-4-carboxylate (PubChem CID 163972486) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 2-propan-2-yl-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-propan-2-yl-1H-indole-4-carboxylate
PubChem CID163972486
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 2-propan-2-yl-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(C)C)cc12
InChIInChI=1S/C13H15NO2/c1-8(2)12-7-10-9(13(15)16-3)5-4-6-11(10)14-12/h4-8,14H,1-3H3
InChIKeySRFCWFWJDUQSLF-UHFFFAOYSA-N
XLogP3.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-oxo-1H-quinazoline-5-carboxylate
CID 174971461
methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
CID 23559700
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9H-carbazole-1-carboxylic acid;methyl 9H-carbazole-1-carboxylate
CID 175444407
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
methyl 3-amino-2-(3-methylbutan-2-yloxy)benzoate
CID 112579913
(3-amino-1,3,4,5,6,7-hexahydroindazol-2-yl)-(2-propan-2-yl-1H-indol-4-yl)methanone
CID 142750651
methyl 2H-isoindole-4-carboxylate
CID 71773027
methyl 4-amino-1H-indole-2-carboxylate
CID 19955413
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
dimethyl 4-methyl-9H-carbazole-1,3-dicarboxylate
CID 132503759

Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-yl-1H-indole-4-carboxylate?
The IUPAC name of methyl 2-propan-2-yl-1H-indole-4-carboxylate (CID 163972486) is methyl 2-propan-2-yl-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 2-propan-2-yl-1H-indole-4-carboxylate?
The canonical SMILES for methyl 2-propan-2-yl-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]c(C(C)C)cc12.
What is the InChIKey of methyl 2-propan-2-yl-1H-indole-4-carboxylate?
The InChIKey is SRFCWFWJDUQSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8(2)12-7-10-9(13(15)16-3)5-4-6-11(10)14-12/h4-8,14H,1-3H3.
What are the key properties of methyl 2-propan-2-yl-1H-indole-4-carboxylate?
methyl 2-propan-2-yl-1H-indole-4-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-yl-1H-indole-4-carboxylate is sourced from PubChem (CID 163972486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).