2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide

C25H17ClF2N4O2 — CID 53026186

IUPAC2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21)Nc1ccccc1F
InChIInChI=1S/C25H17ClF2N4O2/c26-18-6-2-1-5-15(18)12-31-14-29-23-17-11-16(27)9-10-21(17)32(24(23)25(31)34)13-22(33)30-20-8-4-3-7-19(20)28/h1-11,14H,12-13H2,(H,30,33)
InChIKeyALPIHVSNYOZRDP-UHFFFAOYSA-N
MW478.89 g/mol
LogP4.97
Rot. Bonds5

About 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide

2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 53026186) has the molecular formula C25H17ClF2N4O2 and a molecular weight of 478.89 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
PubChem CID53026186
Molecular FormulaC25H17ClF2N4O2
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21)Nc1ccccc1F
InChIInChI=1S/C25H17ClF2N4O2/c26-18-6-2-1-5-15(18)12-31-14-29-23-17-11-16(27)9-10-21(17)32(24(23)25(31)34)13-22(33)30-20-8-4-3-7-19(20)28/h1-11,14H,12-13H2,(H,30,33)
InChIKeyALPIHVSNYOZRDP-UHFFFAOYSA-N
XLogP4.97
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylbutyl)acetamide
CID 53026205
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 53026350
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-(4-chlorophenyl)acetamide
CID 53026114
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53026351
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 53022791
3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
CID 93056154
N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53022793
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026433
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(2-fluorophenyl)acetamide
CID 53062808

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide (CID 53026186) is 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide is O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21)Nc1ccccc1F.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is ALPIHVSNYOZRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O2/c26-18-6-2-1-5-15(18)12-31-14-29-23-17-11-16(27)9-10-21(17)32(24(23)25(31)34)13-22(33)30-20-8-4-3-7-19(20)28/h1-11,14H,12-13H2,(H,30,33).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide?
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 478.89 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 53026186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).