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

C23H21FN6O4 — CID 118618547

IUPAC2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
SMILESCCc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn(CC(N)=O)c2ccccc12
InChIInChI=1S/C23H21FN6O4/c1-3-13-10-26-23(27-17-9-19(30(32)33)16(24)8-20(17)34-2)28-22(13)15-11-29(12-21(25)31)18-7-5-4-6-14(15)18/h4-11H,3,12H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyHTEHBPUHFLSQIK-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.95
Rot. Bonds8

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

2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide (PubChem CID 118618547) has the molecular formula C23H21FN6O4 and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
PubChem CID118618547
Molecular FormulaC23H21FN6O4
Molecular Weight464.46 g/mol
Exact Mass464.16
IUPAC Name2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide
SMILESCCc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn(CC(N)=O)c2ccccc12
InChIInChI=1S/C23H21FN6O4/c1-3-13-10-26-23(27-17-9-19(30(32)33)16(24)8-20(17)34-2)28-22(13)15-11-29(12-21(25)31)18-7-5-4-6-14(15)18/h4-11H,3,12H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyHTEHBPUHFLSQIK-UHFFFAOYSA-N
XLogP3.95
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.95
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-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide (CID 118618547) is 2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide is CCc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1cn(CC(N)=O)c2ccccc12.
What is the InChIKey of 2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
The InChIKey is HTEHBPUHFLSQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O4/c1-3-13-10-26-23(27-17-9-19(30(32)33)16(24)8-20(17)34-2)28-22(13)15-11-29(12-21(25)31)18-7-5-4-6-14(15)18/h4-11H,3,12H2,1-2H3,(H2,25,31)(H,26,27,28).
What are the key properties of 2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide?
2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide has a molecular weight of 464.46 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-ethyl-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide is sourced from PubChem (CID 118618547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).