3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate

C15H17NO4 — CID 141180105

IUPAC3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-14(18)11-8-16-12-6-5-9(7-10(11)12)13(17)19-4/h5-8,16H,1-4H3
InChIKeyNSEGHQJHYSOUIY-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.91
Rot. Bonds2

About 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate

3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate (PubChem CID 141180105) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
PubChem CID141180105
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-14(18)11-8-16-12-6-5-9(7-10(11)12)13(17)19-4/h5-8,16H,1-4H3
InChIKeyNSEGHQJHYSOUIY-UHFFFAOYSA-N
XLogP2.91
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-iodo-1H-indole-3-carboxylate
CID 69020976
methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate
CID 121230644
methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate
CID 86802777
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
tert-butyl 6-tert-butyl-1H-indole-3-carboxylate
CID 70065899
tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate
CID 174611063
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
CID 71186727
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1H-indole-5-carboxylate
CID 11100285

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate (CID 141180105) is 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate is COC(=O)c1ccc2[nH]cc(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate?
The InChIKey is NSEGHQJHYSOUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)11-8-16-12-6-5-9(7-10(11)12)13(17)19-4/h5-8,16H,1-4H3.
What are the key properties of 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate is sourced from PubChem (CID 141180105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).