1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C22H19FN8O3 — CID 507821

IUPAC1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12
InChIInChI=1S/C22H19FN8O3/c1-12-11-30(21(33)16-4-2-3-7-24-16)8-9-31(12)22(34)19(32)14-10-25-18-13(20-26-28-29-27-20)5-6-15(23)17(14)18/h2-7,10,12,25H,8-9,11H2,1H3,(H,26,27,28,29)/t12-/m1/s1
InChIKeyDRZLCYPXUIYGGM-GFCCVEGCSA-N
MW462.45 g/mol
LogP1.44
Rot. Bonds4

About 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 507821) has the molecular formula C22H19FN8O3 and a molecular weight of 462.45 g/mol. Its IUPAC name is 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID507821
Molecular FormulaC22H19FN8O3
Molecular Weight462.45 g/mol
Exact Mass462.16
IUPAC Name1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12
InChIInChI=1S/C22H19FN8O3/c1-12-11-30(21(33)16-4-2-3-7-24-16)8-9-31(12)22(34)19(32)14-10-25-18-13(20-26-28-29-27-20)5-6-15(23)17(14)18/h2-7,10,12,25H,8-9,11H2,1H3,(H,26,27,28,29)/t12-/m1/s1
InChIKeyDRZLCYPXUIYGGM-GFCCVEGCSA-N
XLogP1.44
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 59058926
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-indol-3-yl]ethane-1,2-dione
CID 59069138
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-[5-(butan-2-ylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
CID 507947
3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
CID 72503296
4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carbonitrile
CID 59058875
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[5-(2-morpholin-4-ylethylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione
CID 507948
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-[4-methoxy-7-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 20847436
1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506275
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 70934763
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 507821) is 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12.
What is the InChIKey of 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is DRZLCYPXUIYGGM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19FN8O3/c1-12-11-30(21(33)16-4-2-3-7-24-16)8-9-31(12)22(34)19(32)14-10-25-18-13(20-26-28-29-27-20)5-6-15(23)17(14)18/h2-7,10,12,25H,8-9,11H2,1H3,(H,26,27,28,29)/t12-/m1/s1.
What are the key properties of 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 462.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 507821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).