1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C21H18FN7O4 — CID 507842

IUPAC1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccco5)CC4)c[nH]c23)n1
InChIInChI=1S/C21H18FN7O4/c1-27-25-19(24-26-27)12-4-5-14(22)16-13(11-23-17(12)16)18(30)21(32)29-8-6-28(7-9-29)20(31)15-3-2-10-33-15/h2-5,10-11,23H,6-9H2,1H3
InChIKeyRLCYLTRNGLSNCB-UHFFFAOYSA-N
MW451.42 g/mol
LogP1.26
Rot. Bonds4

About 1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 507842) has the molecular formula C21H18FN7O4 and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID507842
Molecular FormulaC21H18FN7O4
Molecular Weight451.42 g/mol
Exact Mass451.14
IUPAC Name1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccco5)CC4)c[nH]c23)n1
InChIInChI=1S/C21H18FN7O4/c1-27-25-19(24-26-27)12-4-5-14(22)16-13(11-23-17(12)16)18(30)21(32)29-8-6-28(7-9-29)20(31)15-3-2-10-33-15/h2-5,10-11,23H,6-9H2,1H3
InChIKeyRLCYLTRNGLSNCB-UHFFFAOYSA-N
XLogP1.26
TPSA130.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(furan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione
CID 508004
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
1-(5-fluoro-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 113208080
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
CID 10186186
4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carbonitrile
CID 59058875
4-fluoro-3-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxamide
CID 10001884
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
CID 72503299
1-[4-(2-aminoethyl)piperazin-1-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 108518065
[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 844559
1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 16729478
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 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) is 1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccco5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is RLCYLTRNGLSNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O4/c1-27-25-19(24-26-27)12-4-5-14(22)16-13(11-23-17(12)16)18(30)21(32)29-8-6-28(7-9-29)20(31)15-3-2-10-33-15/h2-5,10-11,23H,6-9H2,1H3.
What are the key properties of 1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 451.42 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 507842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).