2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide

C28H26N4O3 — CID 27443326

IUPAC2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCCc4ccccc4)c3c2=O)cc1
InChIInChI=1S/C28H26N4O3/c1-35-22-13-11-21(12-14-22)17-31-19-30-26-23-9-5-6-10-24(23)32(27(26)28(31)34)18-25(33)29-16-15-20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3,(H,29,33)
InChIKeyATHVUAIQLGSOGQ-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.77
Rot. Bonds8

About 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide

2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide (PubChem CID 27443326) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide
PubChem CID27443326
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCCc4ccccc4)c3c2=O)cc1
InChIInChI=1S/C28H26N4O3/c1-35-22-13-11-21(12-14-22)17-31-19-30-26-23-9-5-6-10-24(23)32(27(26)28(31)34)18-25(33)29-16-15-20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3,(H,29,33)
InChIKeyATHVUAIQLGSOGQ-UHFFFAOYSA-N
XLogP3.77
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide (CID 27443326) is 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide is COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCCc4ccccc4)c3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is ATHVUAIQLGSOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-35-22-13-11-21(12-14-22)17-31-19-30-26-23-9-5-6-10-24(23)32(27(26)28(31)34)18-25(33)29-16-15-20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3,(H,29,33).
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide?
2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 466.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 27443326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).