methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate

C18H20N4O4 — CID 156876931

IUPACmethyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(N)ncnc3n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H20N4O4/c1-18(2,3)26-13(23)8-22-12-7-10(17(24)25-4)5-6-11(12)14-15(19)20-9-21-16(14)22/h5-7,9H,8H2,1-4H3,(H2,19,20,21)
InChIKeySZFOMXQIVORANK-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.30
Rot. Bonds3

About methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate

methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 156876931) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
PubChem CID156876931
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namemethyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(N)ncnc3n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H20N4O4/c1-18(2,3)26-13(23)8-22-12-7-10(17(24)25-4)5-6-11(12)14-15(19)20-9-21-16(14)22/h5-7,9H,8H2,1-4H3,(H2,19,20,21)
InChIKeySZFOMXQIVORANK-UHFFFAOYSA-N
XLogP2.30
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate with MolForge

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Related Compounds

4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid
CID 175364083
tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 166518017
tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
CID 156876855
tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate
CID 166517846
tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 156876801
tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate
CID 166518224
tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate
CID 156876944
[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid
CID 59664971
2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid
CID 156877082
methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
CID 118322422
methyl 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
CID 11248662
methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 138522710

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate (CID 156876931) is methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c3c(N)ncnc3n(CC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is SZFOMXQIVORANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-18(2,3)26-13(23)8-22-12-7-10(17(24)25-4)5-6-11(12)14-15(19)20-9-21-16(14)22/h5-7,9H,8H2,1-4H3,(H2,19,20,21).
What are the key properties of methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 156876931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).