2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid

C20H18N4O3 — CID 156876772

IUPAC2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid
SMILESCOc1cccc(-c2cc(C)c3c(c2)c2c(N)ncnc2n3CC(=O)O)c1
InChIInChI=1S/C20H18N4O3/c1-11-6-13(12-4-3-5-14(7-12)27-2)8-15-17-19(21)22-10-23-20(17)24(18(11)15)9-16(25)26/h3-8,10H,9H2,1-2H3,(H,25,26)(H2,21,22,23)
InChIKeyKDOGYCOQEHTKID-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.24
Rot. Bonds4

About 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid

2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid (PubChem CID 156876772) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid
PubChem CID156876772
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid
SMILESCOc1cccc(-c2cc(C)c3c(c2)c2c(N)ncnc2n3CC(=O)O)c1
InChIInChI=1S/C20H18N4O3/c1-11-6-13(12-4-3-5-14(7-12)27-2)8-15-17-19(21)22-10-23-20(17)24(18(11)15)9-16(25)26/h3-8,10H,9H2,1-2H3,(H,25,26)(H2,21,22,23)
InChIKeyKDOGYCOQEHTKID-UHFFFAOYSA-N
XLogP3.24
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid?
The IUPAC name of 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid (CID 156876772) is 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid?
The canonical SMILES for 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid is COc1cccc(-c2cc(C)c3c(c2)c2c(N)ncnc2n3CC(=O)O)c1.
What is the InChIKey of 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid?
The InChIKey is KDOGYCOQEHTKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-11-6-13(12-4-3-5-14(7-12)27-2)8-15-17-19(21)22-10-23-20(17)24(18(11)15)9-16(25)26/h3-8,10H,9H2,1-2H3,(H,25,26)(H2,21,22,23).
What are the key properties of 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid?
2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid has a molecular weight of 362.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(3-methoxyphenyl)-8-methylpyrimido[4,5-b]indol-9-yl]acetic acid is sourced from PubChem (CID 156876772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).