2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid

C21H18ClN3O4 — CID 175659242

IUPAC2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(Oc1ncnc2c1c1cc(Cl)ccc1n2C)C(=O)O
InChIInChI=1S/C21H18ClN3O4/c1-25-15-8-7-13(22)10-14(15)18-19(25)23-11-24-20(18)29-17(21(26)27)9-12-5-3-4-6-16(12)28-2/h3-8,10-11,17H,9H2,1-2H3,(H,26,27)
InChIKeyADVFKURUTLFOJB-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.86
Rot. Bonds6

About 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid

2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid (PubChem CID 175659242) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
PubChem CID175659242
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(Oc1ncnc2c1c1cc(Cl)ccc1n2C)C(=O)O
InChIInChI=1S/C21H18ClN3O4/c1-25-15-8-7-13(22)10-14(15)18-19(25)23-11-24-20(18)29-17(21(26)27)9-12-5-3-4-6-16(12)28-2/h3-8,10-11,17H,9H2,1-2H3,(H,26,27)
InChIKeyADVFKURUTLFOJB-UHFFFAOYSA-N
XLogP3.86
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240973
3-(5-chloro-2-methoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133241219
(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
CID 118157157
2-(2-methoxyphenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240977
3-(4-chloro-2-methylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133230900
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251
(2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
CID 118156974
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-chlorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
CID 175659501
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
2-(5-chloro-3-fluoro-2-pyridinyl)-3-(2-methoxyphenyl)propanoic acid
CID 104572872

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid (CID 175659242) is 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(Oc1ncnc2c1c1cc(Cl)ccc1n2C)C(=O)O.
What is the InChIKey of 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is ADVFKURUTLFOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-25-15-8-7-13(22)10-14(15)18-19(25)23-11-24-20(18)29-17(21(26)27)9-12-5-3-4-6-16(12)28-2/h3-8,10-11,17H,9H2,1-2H3,(H,26,27).
What are the key properties of 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid?
2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 411.85 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-9-methylpyrimido[4,5-b]indol-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 175659242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).