N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide

C22H25FN4O — CID 77454679

IUPACN-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide
SMILESCCC=C(C)C(CC)CNC(=O)c1cn(-c2ncccn2)c2cccc(F)c12
InChIInChI=1S/C22H25FN4O/c1-4-8-15(3)16(5-2)13-26-21(28)17-14-27(22-24-11-7-12-25-22)19-10-6-9-18(23)20(17)19/h6-12,14,16H,4-5,13H2,1-3H3,(H,26,28)
InChIKeyHDJNQMKKMLTFIM-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.67
Rot. Bonds7

About N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide

N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide (PubChem CID 77454679) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide
PubChem CID77454679
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC NameN-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide
SMILESCCC=C(C)C(CC)CNC(=O)c1cn(-c2ncccn2)c2cccc(F)c12
InChIInChI=1S/C22H25FN4O/c1-4-8-15(3)16(5-2)13-26-21(28)17-14-27(22-24-11-7-12-25-22)19-10-6-9-18(23)20(17)19/h6-12,14,16H,4-5,13H2,1-3H3,(H,26,28)
InChIKeyHDJNQMKKMLTFIM-UHFFFAOYSA-N
XLogP4.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide?
The IUPAC name of N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide (CID 77454679) is N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide.
What is the SMILES notation for N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide?
The canonical SMILES for N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide is CCC=C(C)C(CC)CNC(=O)c1cn(-c2ncccn2)c2cccc(F)c12.
What is the InChIKey of N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide?
The InChIKey is HDJNQMKKMLTFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-4-8-15(3)16(5-2)13-26-21(28)17-14-27(22-24-11-7-12-25-22)19-10-6-9-18(23)20(17)19/h6-12,14,16H,4-5,13H2,1-3H3,(H,26,28).
What are the key properties of N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide?
N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-3-methylhex-3-enyl)-4-fluoro-1-pyrimidin-2-ylindole-3-carboxamide is sourced from PubChem (CID 77454679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).