3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide

C30H29FN6O5S — CID 90946647

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(/N=N/S(=O)(=O)c3ccc(C)cc3)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C30H29FN6O5S/c1-19-8-10-21(11-9-19)43(41,42)35-34-27(23-18-33-26-22(28(38)32-2)12-13-24(31)25(23)26)30(40)37-16-14-36(15-17-37)29(39)20-6-4-3-5-7-20/h3-13,18,27,33H,14-17H2,1-2H3,(H,32,38)/b35-34+
InChIKeyZQRHCRNAVRRXGV-XAHDOWKMSA-N
MW604.66 g/mol
LogP3.84
Rot. Bonds7

About 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (PubChem CID 90946647) has the molecular formula C30H29FN6O5S and a molecular weight of 604.66 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
PubChem CID90946647
Molecular FormulaC30H29FN6O5S
Molecular Weight604.66 g/mol
Exact Mass604.19
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(/N=N/S(=O)(=O)c3ccc(C)cc3)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C30H29FN6O5S/c1-19-8-10-21(11-9-19)43(41,42)35-34-27(23-18-33-26-22(28(38)32-2)12-13-24(31)25(23)26)30(40)37-16-14-36(15-17-37)29(39)20-6-4-3-5-7-20/h3-13,18,27,33H,14-17H2,1-2H3,(H,32,38)/b35-34+
InChIKeyZQRHCRNAVRRXGV-XAHDOWKMSA-N
XLogP3.84
TPSA144.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
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
4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 39566099
3-[2-[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 6481439
[4-[3-[[4-fluoro-7-[1-(2-methylhydrazinyl)ethenyl]-1H-indol-3-yl]methyl]buta-1,3-dien-2-yl]piperazin-1-yl]-phenylmethanone
CID 143126584
4-benzoyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110364713
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
N-[(1R)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
CID 98173533
N-[(1S)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methylphenyl)sulfonyl-2-oxoethyl]thiophene-2-carboxamide
CID 98173582
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
CID 72503299
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (CID 90946647) is 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide is CNC(=O)c1ccc(F)c2c(C(/N=N/S(=O)(=O)c3ccc(C)cc3)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The InChIKey is ZQRHCRNAVRRXGV-XAHDOWKMSA-N. The full InChI is InChI=1S/C30H29FN6O5S/c1-19-8-10-21(11-9-19)43(41,42)35-34-27(23-18-33-26-22(28(38)32-2)12-13-24(31)25(23)26)30(40)37-16-14-36(15-17-37)29(39)20-6-4-3-5-7-20/h3-13,18,27,33H,14-17H2,1-2H3,(H,32,38)/b35-34+.
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide has a molecular weight of 604.66 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-1-[(4-methylphenyl)sulfonyldiazenyl]-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 90946647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).