2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide

C21H17FN6O4 — CID 118618189

IUPAC2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(N)=O)c3ccccc23)n1
InChIInChI=1S/C21H17FN6O4/c1-32-19-8-14(22)18(28(30)31)9-16(19)26-21-24-7-6-15(25-21)13-10-27(11-20(23)29)17-5-3-2-4-12(13)17/h2-10H,11H2,1H3,(H2,23,29)(H,24,25,26)
InChIKeyFTRWUXMJSZGLHP-UHFFFAOYSA-N
MW436.40 g/mol
LogP3.38
Rot. Bonds7

About 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide

2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide (PubChem CID 118618189) has the molecular formula C21H17FN6O4 and a molecular weight of 436.40 g/mol. Its IUPAC name is 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
PubChem CID118618189
Molecular FormulaC21H17FN6O4
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(N)=O)c3ccccc23)n1
InChIInChI=1S/C21H17FN6O4/c1-32-19-8-14(22)18(28(30)31)9-16(19)26-21-24-7-6-15(25-21)13-10-27(11-20(23)29)17-5-3-2-4-12(13)17/h2-10H,11H2,1H3,(H2,23,29)(H,24,25,26)
InChIKeyFTRWUXMJSZGLHP-UHFFFAOYSA-N
XLogP3.38
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide (CID 118618189) is 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(N)=O)c3ccccc23)n1.
What is the InChIKey of 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
The InChIKey is FTRWUXMJSZGLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O4/c1-32-19-8-14(22)18(28(30)31)9-16(19)26-21-24-7-6-15(25-21)13-10-27(11-20(23)29)17-5-3-2-4-12(13)17/h2-10H,11H2,1H3,(H2,23,29)(H,24,25,26).
What are the key properties of 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide has a molecular weight of 436.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide is sourced from PubChem (CID 118618189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).