2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid

C13H12N4O3 — CID 156877028

IUPAC2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid
SMILESCOc1cccc2c3c(N)ncnc3n(CC(=O)O)c12
InChIInChI=1S/C13H12N4O3/c1-20-8-4-2-3-7-10-12(14)15-6-16-13(10)17(11(7)8)5-9(18)19/h2-4,6H,5H2,1H3,(H,18,19)(H2,14,15,16)
InChIKeyVQXGQGXMOHJHIN-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.26
Rot. Bonds3

About 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid

2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid (PubChem CID 156877028) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid
PubChem CID156877028
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid
SMILESCOc1cccc2c3c(N)ncnc3n(CC(=O)O)c12
InChIInChI=1S/C13H12N4O3/c1-20-8-4-2-3-7-10-12(14)15-6-16-13(10)17(11(7)8)5-9(18)19/h2-4,6H,5H2,1H3,(H,18,19)(H2,14,15,16)
InChIKeyVQXGQGXMOHJHIN-UHFFFAOYSA-N
XLogP1.26
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid
CID 156876772
2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid
CID 156877082
2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid
CID 156876796
2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid
CID 156876798
2-(3-chloro-4,5-dimethoxy-9-oxoacridin-10-yl)acetic acid
CID 138658423
tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 156876801
2-(2-chloro-7-methoxybenzimidazol-1-yl)acetic acid
CID 84800608
tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
CID 156876855
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482
2-(4-methoxy-2-methylindol-1-yl)acetic acid
CID 18735254
3-(8-methoxy-1-methyl-2,4-dioxoquinazolin-3-yl)propanoic acid
CID 117263418
8-methoxyquinazoline-4-carboxylic acid
CID 105455920

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid?
The IUPAC name of 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid (CID 156877028) is 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid?
The canonical SMILES for 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid is COc1cccc2c3c(N)ncnc3n(CC(=O)O)c12.
What is the InChIKey of 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid?
The InChIKey is VQXGQGXMOHJHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-20-8-4-2-3-7-10-12(14)15-6-16-13(10)17(11(7)8)5-9(18)19/h2-4,6H,5H2,1H3,(H,18,19)(H2,14,15,16).
What are the key properties of 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid?
2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid has a molecular weight of 272.26 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-8-methoxypyrimido[4,5-b]indol-9-yl)acetic acid is sourced from PubChem (CID 156877028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).