dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate

C18H21NO6 — CID 102052220

IUPACdimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C18H21NO6/c1-18(2,3)25-17(22)19-10-12(11-8-6-7-9-13(11)19)14(15(20)23-4)16(21)24-5/h6-10,14H,1-5H3
InChIKeyQATIJKHITCXCJJ-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.85
Rot. Bonds3

About dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate

dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate (PubChem CID 102052220) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
PubChem CID102052220
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namedimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C18H21NO6/c1-18(2,3)25-17(22)19-10-12(11-8-6-7-9-13(11)19)14(15(20)23-4)16(21)24-5/h6-10,14H,1-5H3
InChIKeyQATIJKHITCXCJJ-UHFFFAOYSA-N
XLogP2.85
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-(1-hydroxy-2-methylbuta-2,3-dienyl)indole-1-carboxylate
CID 71764563
tert-butyl 3-[(R)-amino-[2-(2-hydroxyethyl)phenyl]methyl]indole-1-carboxylate
CID 25257746
methyl 3-[1-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1-oxobutan-2-yl]indole-1-carboxylate
CID 118386751
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 174538355
CID 163971727
CID 163971727

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate (CID 102052220) is dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate is COC(=O)C(C(=O)OC)c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate?
The InChIKey is QATIJKHITCXCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-18(2,3)25-17(22)19-10-12(11-8-6-7-9-13(11)19)14(15(20)23-4)16(21)24-5/h6-10,14H,1-5H3.
What are the key properties of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate?
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate has a molecular weight of 347.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate is sourced from PubChem (CID 102052220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).