3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide

C19H22FN5O5S — CID 6481439

IUPAC3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(S(=O)(=O)N4CCC4)CC3)c[nH]c12
InChIInChI=1S/C19H22FN5O5S/c1-21-18(27)12-3-4-14(20)15-13(11-22-16(12)15)17(26)19(28)23-7-9-25(10-8-23)31(29,30)24-5-2-6-24/h3-4,11,22H,2,5-10H2,1H3,(H,21,27)
InChIKeyKLSPODKWHLXPQI-UHFFFAOYSA-N
MW451.48 g/mol
LogP-0.06
Rot. Bonds5

About 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide

3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (PubChem CID 6481439) has the molecular formula C19H22FN5O5S and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
PubChem CID6481439
Molecular FormulaC19H22FN5O5S
Molecular Weight451.48 g/mol
Exact Mass451.13
IUPAC Name3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(S(=O)(=O)N4CCC4)CC3)c[nH]c12
InChIInChI=1S/C19H22FN5O5S/c1-21-18(27)12-3-4-14(20)15-13(11-22-16(12)15)17(26)19(28)23-7-9-25(10-8-23)31(29,30)24-5-2-6-24/h3-4,11,22H,2,5-10H2,1H3,(H,21,27)
InChIKeyKLSPODKWHLXPQI-UHFFFAOYSA-N
XLogP-0.06
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide with MolForge

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Related Compounds

4-fluoro-3-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxamide
CID 10001884
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
4-fluoro-N-methyl-3-oxaldehydoyl-1H-indole-7-carboxamide
CID 142845128
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
tert-butyl [4-[2-[4-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]-2-oxoacetyl]piperazin-1-yl] carbonate
CID 173212850
[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 88884608
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
CID 72503299
3-[2-[2-benzamidoethyl(ethyl)amino]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 71020305
[[4-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 16729445
1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 16729478

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (CID 6481439) is 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide is CNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(S(=O)(=O)N4CCC4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The InChIKey is KLSPODKWHLXPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O5S/c1-21-18(27)12-3-4-14(20)15-13(11-22-16(12)15)17(26)19(28)23-7-9-25(10-8-23)31(29,30)24-5-2-6-24/h3-4,11,22H,2,5-10H2,1H3,(H,21,27).
What are the key properties of 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide has a molecular weight of 451.48 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 6481439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).