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

C17H18N4O4 — CID 175364083

IUPAC4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1c2cc(C(=O)O)ccc2c2c(N)ncnc21
InChIInChI=1S/C17H18N4O4/c1-17(2,3)25-12(22)7-21-11-6-9(16(23)24)4-5-10(11)13-14(18)19-8-20-15(13)21/h4-6,8H,7H2,1-3H3,(H,23,24)(H2,18,19,20)
InChIKeyCCZUAHTXXQQYRH-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.21
Rot. Bonds3

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

4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid (PubChem CID 175364083) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid
PubChem CID175364083
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid
SMILESCC(C)(C)OC(=O)Cn1c2cc(C(=O)O)ccc2c2c(N)ncnc21
InChIInChI=1S/C17H18N4O4/c1-17(2,3)25-12(22)7-21-11-6-9(16(23)24)4-5-10(11)13-14(18)19-8-20-15(13)21/h4-6,8H,7H2,1-3H3,(H,23,24)(H2,18,19,20)
InChIKeyCCZUAHTXXQQYRH-UHFFFAOYSA-N
XLogP2.21
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
CID 156876931
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-chloropyrimido[4,5-b]indol-9-yl)acetate
CID 156876944
tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate
CID 166518224
2-(4-amino-7-fluoropyrimido[4,5-b]indol-9-yl)acetic acid
CID 156877082
(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate
CID 156877098
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 156877045
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid?
The IUPAC name of 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid (CID 175364083) is 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid.
What is the SMILES notation for 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid?
The canonical SMILES for 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid is CC(C)(C)OC(=O)Cn1c2cc(C(=O)O)ccc2c2c(N)ncnc21.
What is the InChIKey of 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid?
The InChIKey is CCZUAHTXXQQYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-17(2,3)25-12(22)7-21-11-6-9(16(23)24)4-5-10(11)13-14(18)19-8-20-15(13)21/h4-6,8H,7H2,1-3H3,(H,23,24)(H2,18,19,20).
What are the key properties of 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid?
4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid is sourced from PubChem (CID 175364083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).