3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C29H33F6N5O13S2 — CID 89287193

IUPAC3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1c(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O9S2.2C2HF3O2/c1-17-21(20-5-3-4-6-22(20)30(17)25(32)33)16-39-18-7-9-19(10-8-18)41(37,38)26-15-23(24(31)27-34)28-11-13-29(14-12-28)40(2,35)36;2*3-2(4,5)1(6)7/h3-10,23,26,34H,11-16H2,1-2H3,(H,27,31)(H,32,33);2*(H,6,7)/t23-;;/m0../s1
InChIKeyBZWQJCVFAHSHSY-IFUPQEAVSA-N
MW837.73 g/mol
LogP2.05
Rot. Bonds10

About 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89287193) has the molecular formula C29H33F6N5O13S2 and a molecular weight of 837.73 g/mol. Its IUPAC name is 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID89287193
Molecular FormulaC29H33F6N5O13S2
Molecular Weight837.73 g/mol
Exact Mass837.14
IUPAC Name3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1c(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O9S2.2C2HF3O2/c1-17-21(20-5-3-4-6-22(20)30(17)25(32)33)16-39-18-7-9-19(10-8-18)41(37,38)26-15-23(24(31)27-34)28-11-13-29(14-12-28)40(2,35)36;2*3-2(4,5)1(6)7/h3-10,23,26,34H,11-16H2,1-2H3,(H,27,31)(H,32,33);2*(H,6,7)/t23-;;/m0../s1
InChIKeyBZWQJCVFAHSHSY-IFUPQEAVSA-N
XLogP2.05
TPSA262.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.73
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 89287193) is 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is Cc1c(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BZWQJCVFAHSHSY-IFUPQEAVSA-N. The full InChI is InChI=1S/C25H31N5O9S2.2C2HF3O2/c1-17-21(20-5-3-4-6-22(20)30(17)25(32)33)16-39-18-7-9-19(10-8-18)41(37,38)26-15-23(24(31)27-34)28-11-13-29(14-12-28)40(2,35)36;2*3-2(4,5)1(6)7/h3-10,23,26,34H,11-16H2,1-2H3,(H,27,31)(H,32,33);2*(H,6,7)/t23-;;/m0../s1.
What are the key properties of 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 837.73 g/mol, XLogP of 2.05, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89287193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).