1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione

C24H22FN7O3 — CID 59058926

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3nnn(C)n3)ccc(F)c12
InChIInChI=1S/C24H22FN7O3/c1-14-13-31(23(34)15-6-4-3-5-7-15)10-11-32(14)24(35)21(33)17-12-26-20-16(8-9-18(25)19(17)20)22-27-29-30(2)28-22/h3-9,12,14,26H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyVYVPQDHYURYRPY-CQSZACIVSA-N
MW475.48 g/mol
LogP2.05
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 59058926) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
PubChem CID59058926
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3nnn(C)n3)ccc(F)c12
InChIInChI=1S/C24H22FN7O3/c1-14-13-31(23(34)15-6-4-3-5-7-15)10-11-32(14)24(35)21(33)17-12-26-20-16(8-9-18(25)19(17)20)22-27-29-30(2)28-22/h3-9,12,14,26H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyVYVPQDHYURYRPY-CQSZACIVSA-N
XLogP2.05
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione with MolForge

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Related Compounds

3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
CID 72503296
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-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
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
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
1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 507842
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-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-prop-2-enyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507831
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-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 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) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3nnn(C)n3)ccc(F)c12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is VYVPQDHYURYRPY-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-14-13-31(23(34)15-6-4-3-5-7-15)10-11-32(14)24(35)21(33)17-12-26-20-16(8-9-18(25)19(17)20)22-27-29-30(2)28-22/h3-9,12,14,26H,10-11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 475.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59058926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).